Atomistic modelling – impact and opportunities in thin-film photovoltaic solar cell technologies

References

• Forrest SR. The path to ubiquitous and low-cost organic electronic appliances on plastic. Nature 2004;428(6986):911–918.10.1038/nature02498
   PubMed Web of Science ®Google Scholar
• Cao Q, Kim H-S, Pimparkar N, et al. Medium-scale carbon nanotube thin-film integrated circuits on flexible plastic substrates. Nature 2008;454(7203):495–500.10.1038/nature07110
   PubMed Web of Science ®Google Scholar
• Rogers JA, Bao Z. Printed plastic electronics and paperlike displays. J Polym Sci, Part A: Polym Chem. 2002;40(20):3327–3334.10.1002/(ISSN)1099-0518
   Web of Science ®Google Scholar
• Dimitrakopoulos CD, Malenfant PRL. Organic thin film transistors for large area electronics. Adv Mater. 2002;14(2):99–117.10.1002/(ISSN)1521-4095
   Web of Science ®Google Scholar
• Snaith HJ, Abate A, Ball JM, et al. Anomalous hysteresis in perovskite solar cells. J Phys Chem Lett. 2014;5(9):1511–1515.10.1021/jz500113x
   PubMed Web of Science ®Google Scholar
• Green MA, Ho-Baillie A, Snaith HJ. The emergence of perovskite solar cells. Nat Photonics 2014;8(7):506–514.10.1038/nphoton.2014.134
   Web of Science ®Google Scholar
• Im J-H, Jang I-H, Pellet N, et al. Growth of CH3NH3PbI3 cuboids with controlled size for high-efficiency perovskite solar cells. Nat Nanotechnol. 2014;9(11):927–932.10.1038/nnano.2014.181
   PubMed Web of Science ®Google Scholar
• Choi H, Mai C-K, Kim H-B, et al. Conjugated polyelectrolyte hole transport layer for inverted-type perovskite solar cells. Nat Commun. 2015;6:7348-1–7348-6.
   Web of Science ®Google Scholar
• Ma WL, Yang CY, Gong X, et al. Thermally stable, efficient polymer solar cells with nanoscale control of the interpenetrating network morphology. Adv Funct Mater. 2005;15(10):1617–1622.10.1002/(ISSN)1616-3028
   Web of Science ®Google Scholar
• Hegde R, Henry N, Whittle B, et al. The impact of controlled solvent exposure on the morphology, structure and function of bulk heterojunction solar cells. Sol Energy Mater Sol Cells. 2012;107:112–124.10.1016/j.solmat.2012.07.014
   Web of Science ®Google Scholar
• Organic electronics for a better tomorrow: innovation, accessibility, sustainability. In A White paper from the chemical sciences and society summit (CS3). San Francisco, CA: Meeting of the American Chemical Society; 2012.
   Google Scholar
• Saunders BR, Turner ML. Nanoparticle-polymer photovoltaic cells. Adv Colloid Interface Sci. 2008;138(1):1–23.10.1016/j.cis.2007.09.001
   PubMed Web of Science ®Google Scholar
• Eperon GE, Burlakov VM, Docampo P, et al. Morphological control for high performance, solution-processed planar heterojunction perovskite solar cells. Adv Funct Mater. 2014;24(1):151–157.10.1002/adfm.v24.1
   Web of Science ®Google Scholar
• Stingelin-Stutzmann N, Smits E, Wondergem H, et al. Organic thin-film electronics from vitreous solution-processed rubrene hypereutectics. Nat Mater. 2005;4(8):601–606.10.1038/nmat1426
   PubMed Web of Science ®Google Scholar
• Huitema HEA, Gelinck GH, van der Putten J, et al. Active-matrix displays driven by solution-processed polymeric transistors. Adv Mater. 2002;14(17):1201–1204.10.1002/1521-4095(20020903)14:17<1201::AID-ADMA1201>3.0.CO;2-5
   Web of Science ®Google Scholar
• Roesch R, Faber T, von Hauff E, et al. Procedures and practices for evaluating thin-film solar cell stability. Adv Energy Mater. 2015;5(20):1501407-1–1501407-24.
   Web of Science ®Google Scholar
• MGI grand challenges summit: Breakout report on organic electronics. Maryland: Rockville; 2013 Nov.
   Google Scholar
• Yan JF, Saunders BR. Third-generation solar cells: a review and comparison of polymer: fullerene, hybrid polymer and perovskite solar cells. RSC Adv. 2014;4(82):43286–43314.10.1039/C4RA07064J
   Web of Science ®Google Scholar
• Hoppe H, Sariciftci NS. Organic solar cells: an overview. J Mater Res. 2004;19(7):1924–1945.10.1557/JMR.2004.0252
   Web of Science ®Google Scholar
• Jørgensen M, Norrman K, Krebs FC. Stability/degradation of polymer solar cells. Sol Energy Mater Sol Cells 2008;92(7):686–714.10.1016/j.solmat.2008.01.005
   Web of Science ®Google Scholar
• Brabec CJ, Gowrisanker S, Halls JJM, et al. Polymer-fullerene bulk-heterojunction solar cells. Adv Mater. 2010;22(34):3839–3856.10.1002/adma.200903697
   PubMed Web of Science ®Google Scholar
• Blom PWM, Mihailetchi VD, Koster LJA, et al. Device physics of polymer: fullerene bulk heterojunction solar cells. Adv Mater. 2007;19(12):1551–1566.10.1002/(ISSN)1521-4095
   Web of Science ®Google Scholar
• Facchetti A. π-conjugated polymers for organic electronics and photovoltaic cell applications. Chem Mater. 2011;23(3):733–758.10.1021/cm102419z
   Web of Science ®Google Scholar
• Mishra A, Bäuerle P. Small molecule organic semiconductors on the move: promises for future solar energy technology. Angew. Chem. Int. Ed. 2012;51(9):2020–2067.10.1002/anie.201102326
   PubMed Web of Science ®Google Scholar
• Bundgaard E, Krebs FC. Low band gap polymers for organic photovoltaics. Sol Energy Mater Sol Cells 2007;91(11):954–985.10.1016/j.solmat.2007.01.015
   Web of Science ®Google Scholar
• Lin YZ, Li YF, Zhan XW. Small molecule semiconductors for high-efficiency organic photovoltaics. Chem Soc Rev. 2012;41(11):4245–4272.10.1039/c2cs15313k
   PubMed Web of Science ®Google Scholar
• Park NG. Organometal perovskite light absorbers toward a 20% efficiency low-cost solid-state mesoscopic solar cell. J Phys Chem Lett. 2013;4(15):2423–2429.10.1021/jz400892a
   Web of Science ®Google Scholar
• Stranks SD, Snaith HJ. Metal-halide perovskites for photovoltaic and light-emitting devices. Nat Nanotechnol. 2015;10(5):391–402.10.1038/nnano.2015.90
   PubMed Web of Science ®Google Scholar
• Jung HS, Park NG. Perovskite solar cells: from materials to devices. Small. 2015;11(1):10–25.10.1002/smll.201402767
   PubMed Web of Science ®Google Scholar
• Dang MT, Wantz G, Bejbouji H, et al. Polymeric solar cells based on P3HT:PCBM: role of the casting solvent. Sol Energy Mater Sol Cells 2011;95(12):3408–3418.10.1016/j.solmat.2011.07.039
   Web of Science ®Google Scholar
• Facchetti A. Polymer donor-polymer acceptor (all-polymer) solar cells. Mater Today. 2013;16(4):123–132.10.1016/j.mattod.2013.04.005
   Web of Science ®Google Scholar
• Heliatek Heliafilm. [cited Jan 31]. Available from: http://www.heliatek.com/en/heliafilm
   Google Scholar
• Carrillo J-MY, Kumar R, Goswami M, et al. New insights into the dynamics and morphology of P3HT: PCBM active layers in bulk heterojunctions. Phys Chem Chem Phys. 2013;15(41):17873–17882.10.1039/c3cp53271b
   PubMed Web of Science ®Google Scholar
• Moliton A, Nunzi JM. How to model the behaviour of organic photovoltaic cells. Polym Int. 2006;55(6):583–600.10.1002/(ISSN)1097-0126
   Web of Science ®Google Scholar
• Shaw PE, Ruseckas A, Samuel IDW. Exciton diffusion measurements in poly(3-hexylthiophene). Adv Mater. 2008;20(18):3516–3520.10.1002/adma.200800982
   Web of Science ®Google Scholar
• van Bavel S, Sourty E, de With G, et al. Relation between photoactive layer thickness, 3D morphology, and device performance in P3HT/PCBM bulk-heterojunction solar cells. Macromolecules 2009;42(19):7396–7403.10.1021/ma900817t
   Web of Science ®Google Scholar
• He YJ, Li YF. Fullerene derivative acceptors for high performance polymer solar cells. Phys Chem Chem Phys. 2011;13(6):1970–1983.10.1039/C0CP01178A
   PubMed Web of Science ®Google Scholar
• Meskers SCJ, Hübner J, Oestreich M, et al. Dispersive relaxation dynamics of photoexcitations in a polyfluorene film involving energy transfer: experiment and Monte Carlo simulations. J Phys Chem B. 2001;105(38):9139–9149.10.1021/jp0113331
   Web of Science ®Google Scholar
• Gong X, Tong MH, Brunetti FG, et al. Bulk heterojunction solar cells with large open-circuit voltage: electron transfer with small donor–acceptor energy offset. Adv Mater. 2011;23(20):2272.10.1002/adma.201003768
   PubMed Web of Science ®Google Scholar
• Clarke TM, Durrant JR. Charge photogeneration in organic solar cells. Chem Rev. 2010;110(11):6736–6767.10.1021/cr900271s
   PubMed Web of Science ®Google Scholar
• Maurano A, Hamilton R, Shuttle CG, et al. Recombination dynamics as a key determinant of open circuit voltage in organic bulk heterojunction solar cells: a comparison of four different donor polymers. Adv Mater. 2010;22(44):4987.10.1002/adma.v22.44
   PubMed Web of Science ®Google Scholar
• Moulé AJ, Meerholz K. Morphology control in solution-processed bulk-heterojunction solar cell mixtures. Adv Funct Mater. 2009;19(19):3028–3036.10.1002/adfm.v19:19
   Web of Science ®Google Scholar
• Bian LY, Zhu EW, Tang J, et al. Recent progress in the design of narrow bandgap conjugated polymers for high-efficiency organic solar cells. Prog Polym Sci. 2012;37(9):1292–1331.10.1016/j.progpolymsci.2012.03.001
   Web of Science ®Google Scholar
• Li G, Shrotriya V, Huang JS, et al. High-efficiency solution processable polymer photovoltaic cells by self-organization of polymer blends. Nat Mater. 2005;4(11):864–868.
   Web of Science ®Google Scholar
• Schmidt-Mende L, Fechtenkotter A, Mullen K, et al. Self-organized discotic liquid crystals for high-efficiency organic photovoltaics. Science 2001;293(5532):1119–1122.10.1126/science.293.5532.1119
   PubMed Web of Science ®Google Scholar
• You JB, Dou LT, Yoshimura K, et al. A polymer tandem solar cell with 10.6% power conversion efficiency. Nat Commun. 2013;4:1446-1–1446-10.
   Web of Science ®Google Scholar
• Sun YM, Welch GC, Leong WL, et al. Solution-processed small-molecule solar cells with 6.7% efficiency. Nat Mater. 2012;11(1):44–48.
   Web of Science ®Google Scholar
• Peet J, Senatore ML, Heeger AJ, et al. The role of processing in the fabrication and optimization of plastic solar cells. Adv Mater. 2009;21(14–15):1521–1527.10.1002/adma.v21:14/15
   Web of Science ®Google Scholar
• Segalman RA, McCulloch B, Kirmayer S, et al. Block copolymers for organic optoelectronics. Macromolecules 2009;42(23):9205–9216.10.1021/ma901350w
   Web of Science ®Google Scholar
• Kan B, Zhang Q, Li MM, et al. Solution-processed organic solar cells based on dialkylthiol-substituted benzodithiophene unit with efficiency near 10%. J Am Chem Soc. 2014;136(44):15529–15532.
   PubMed Web of Science ®Google Scholar
• Kan B, Li MM, Zhang Q, et al. A series of simple oligomer-like small molecules based on oligothiophenes for solution-processed solar cells with high efficiency. J Am Chem Soc. 2015;137(11):3886–3893.10.1021/jacs.5b00305
   PubMed Web of Science ®Google Scholar
• Pivrikas A, Neugebauer H, Sariciftci NS. Influence of processing additives to nano-morphology and efficiency of bulk-heterojunction solar cells: a comparative review. Solar Energy. 2011;85(6):1226–1237.10.1016/j.solener.2010.10.012
   Web of Science ®Google Scholar
• Vanlaeke P, Vanhoyland G, Aernouts T, et al. Polythiophene based bulk heterojunction solar cells: morphology and its implications. Thin Solid Films. 2006;511–512:358–361.10.1016/j.tsf.2005.12.031
   Web of Science ®Google Scholar
• Love JA, Proctor CM, Liu JH, et al. Film morphology of high efficiency solution-processed small-molecule solar cells. Adv Funct Mater. 2013;23(40):5019–5026.10.1002/adfm.v23.40
   Web of Science ®Google Scholar
• Günes S, Neugebauer H, Sariciftci NS. Conjugated polymer-based organic solar cells. Chem Rev. 2007;107(4):1324–1338.10.1021/cr050149z
   PubMed Web of Science ®Google Scholar
• Collins BA, Tumbleston JR, Ade H. Miscibility, crystallinity, and phase development in P3HT/PCBM solar cells: toward an enlightened understanding of device morphology and stability. J Phys Chem Lett. 2011;2(24):3135–3145.10.1021/jz2014902
   Web of Science ®Google Scholar
• Sumpter BG, Meunier V. Can computational approaches aid in untangling the inherent complexity of practical organic photovoltaic systems? J Polym Sci Part B-Polym Phys. 2012;50(15):1071–1089.10.1002/polb.23075
   Web of Science ®Google Scholar
• Ji YJ, Du CM, Xu XJ, et al. Characterising the morphology and efficiency of polymer solar cell by experiments and simulations. Mol Simul. 2016;42(10):836–845.10.1080/08927022.2015.1114176
   Web of Science ®Google Scholar
• Groves C, Greenham NC. Monte Carlo simulations of organic photovoltaics. Multiscale Model Org Hybrid Photovoltaics. 2014;352:257–278.
   Google Scholar
• Risko C, McGehee MD, Brédas JL. A quantum-chemical perspective into low optical-gap polymers for highly-efficient organic solar cells. Chem Sci. 2011;2(7):1200–1218.10.1039/C0SC00642D
   Web of Science ®Google Scholar
• Kaiser A, Probst M, Stretz HA, et al. Aggregates of PCBM molecules: a computational study. Int J Mass Spectrom. 2014;365–366:225–231.10.1016/j.ijms.2014.01.019
   Web of Science ®Google Scholar
• Wu FY, Deng ZQ, Li CQ, et al. Structure evolution of fluorinated conjugated polymers based on benzodithiophene and benzothiadiazole for photovoltaics. J Phys Chem C. 2015;119(15):8038–8045.10.1021/acs.jpcc.5b00663
   Web of Science ®Google Scholar
• Cornil J, Verlaak S, Martinelli N, et al. Exploring the energy landscape of the charge transport levels in organic semiconductors at the molecular scale. Acc Chem Res. 2013;46(2):434–443.10.1021/ar300198p
   PubMed Web of Science ®Google Scholar
• Castet F, D’Avino G, Muccioli L, et al. Charge separation energetics at organic heterojunctions: on the role of structural and electrostatic disorder. Phys Chem Chem Phys. 2014;16(38):20279–20290.10.1039/C4CP01872A
   PubMed Web of Science ®Google Scholar
• Jailaubekov AE, Willard AP, Tritsch JR, et al. Hot charge-transfer excitons set the time limit for charge separation at donor/acceptor interfaces in organic photovoltaics. Nat Mater. 2013;12(1):66–73.
   PubMed Web of Science ®Google Scholar
• Wu GF, Li Z, Zhang X, et al. Charge separation and exciton dynamics at polymer/ZnO interface from first-principles simulations. J Phys Chem Lett. 2014;5(15):2649–2656.10.1021/jz500980q
   PubMed Web of Science ®Google Scholar
• Long R, Prezhdo OV. Asymmetry in the electron and hole transfer at a polymer–carbon nanotube heterojunction. Nano Lett. 2014;14(6):3335–3341.10.1021/nl500792a
   PubMed Web of Science ®Google Scholar
• Shuai ZG, Wang D, Peng Q, et al. Computational evaluation of optoelectronic properties for organic/carbon materials. Acc Chem Res. 2014;47(11):3301–3309.10.1021/ar400306k
   PubMed Web of Science ®Google Scholar
• van der Poll TS, Zhugayevych A, Chertkov E, et al. Polymorphism of crystalline molecular donors for solution-processed organic photovoltaics. J Phys Chem Lett. 2014;5(15):2700–2704.10.1021/jz5012675
   PubMed Web of Science ®Google Scholar
• Idé J, Fazzi D, Casalegno M, et al. Electron transport in crystalline PCBM-like fullerene derivatives: a comparative computational study. J Mater Chem C. 2014;2(35):7313–7325.10.1039/C4TC00502C
   Web of Science ®Google Scholar
• Polkehn M, Tamura H, Eisenbrandt P, et al. Molecular packing determines charge separation in a liquid crystalline bisthiophene–perylene diimide donor–acceptor material. J Phys Chem Lett. 2016;7(7):1327–1334.10.1021/acs.jpclett.6b00277
   PubMed Web of Science ®Google Scholar
• Aguirre JC, Ferreira A, Ding H, et al. Panoramic View of electrochemical pseudocapacitor and organic solar cell research in molecularly engineered energy materials (MEEM). J Phys Chem C. 2014;118(34):19505–19523.10.1021/jp501047j
   Web of Science ®Google Scholar
• Marchiori CFN, Koehler M. Dipole assisted exciton dissociation at conjugated polymer/fullerene photovoltaic interfaces: a molecular study using density functional theory calculations. Synth Met. 2010;160(7–8):643–650.10.1016/j.synthmet.2009.12.026
   Web of Science ®Google Scholar
• Hattori S, Mou W, Rajak P, et al. Interfacial design for reducing charge recombination in photovoltaics. Appl Phys Lett. 2013;102(9):093302-1–093302-5.
   Google Scholar
• D’Avino G, Muccioli L, Zannoni C, et al. Electronic polarization in organic crystals: a Comparative study of induced dipoles and intramolecular charge redistribution schemes. J Chem Theory Comput. 2014;10(11):4959–4971.10.1021/ct500618w
   PubMed Web of Science ®Google Scholar
• Zhugayevych A, Postupna O, Bakus II RC, et al. Ab initio study of a molecular crystal for photovoltaics: light absorption, exciton and charge carrier transport. J Phys Chem C. 2013;117(10):4920–4930.10.1021/jp310855p
   Web of Science ®Google Scholar
• Oldani N, Tretiak S, Bazan G, et al. Modeling of internal conversion in photoexcited conjugated molecular donors used in organic photovoltaics. Energy Environ Sci. 2014;7(3):1175–1184.10.1039/c3ee43170c
   Web of Science ®Google Scholar
• Liu LJ, Li H, Bian J, et al. Solution-processable two-dimensional conjugated organic small molecules containing triphenylamine cores for photovoltaic application. New J Chem. 2014;38(10):5009–5017.10.1039/C4NJ00814F
   Web of Science ®Google Scholar
• Lee DC, Brownell LV, Yan L, et al. Morphological effects on the small-molecule-based solution-processed organic solar cells. ACS Appl Mater Interfaces. 2014;6(18):15767–15773.10.1021/am5027538
   PubMed Web of Science ®Google Scholar
• Anthony JE. Small-molecule, nonfullerene acceptors for polymer bulk heterojunction organic photovoltaics. Chem Mater. 2011;23(3):583–590.10.1021/cm1023019
   Web of Science ®Google Scholar
• Lv L, Wang XF, Wang XL, et al. Tellurophene-based N-type copolymers for photovoltaic applications. ACS Appl Mater Interfaces. 2016;8(50):34620–34629.10.1021/acsami.6b11041
   PubMed Web of Science ®Google Scholar
• Kim Y, Song CE, Ko EJ, et al. DPP-based small molecule, non-fullerene acceptors for ‘channel II’ charge generation in OPVs and their improved performance in ternary cells. Rsc Adv. 2015;5(7):4811–4821.10.1039/C4RA12184H
   Web of Science ®Google Scholar
• Yavuz I, Lopez SA, Lin JB, et al. Quantitative prediction of morphology and electron transport in crystal and disordered organic semiconductors. J Mater Chem C. 2016;4(47):11238–11243.10.1039/C6TC03823A
   Web of Science ®Google Scholar
• Tummala NR, Mehraeen S, Fu Y-T, et al. Materials-scale implications of solvent and temperature on [6,6]-phenyl-C61-butyric acid methyl ester (PCBM): a theoretical perspective. Adv Funct Mater. 2013;23(46):5800–5813.10.1002/adfm.v23.46
   Web of Science ®Google Scholar
• Peerless JS, Bowers GH, Kwansa AL, et al. Fullerenes in aromatic solvents: correlation between solvation-shell structure, solvate formation, and solubility. J Phys Chem B. 2015;119(49):15344–15352.10.1021/acs.jpcb.5b09386
   PubMed Web of Science ®Google Scholar
• Mortuza SM, Banerjee S. Molecular modeling study of agglomeration of 6,6-phenyl-C61-butyric acid methyl ester in solvents. J Chem Phys. 2012;137(24):244308-1–244308-12.
   Web of Science ®Google Scholar
• Mortuza SM, Banerjee S. Molecular modeling of nanoparticles and conjugated polymers during synthesis of photoactive layers of organic photovoltaic solar cells. AIChE Annual Meeting, San Francisco, CA, USA; 2013.
   Google Scholar
• Rispens MT, Meetsma A, Rittberger R, et al. Influence of the solvent on the crystal structure of PCBM and the efficiency of MDMO-PPV: PCBM ‘plastic’ solar cells. Chem Commun. 2003;17:2116–2118.
   Web of Science ®Google Scholar
• Frigerio F, Casalegno M, Carbonera C, et al. Molecular dynamics simulations of the solvent- and thermal history-dependent structure of the PCBM fullerene derivative. J Mater Chem. 2012;22(12):5434–5443.10.1039/c2jm16142g
   Web of Science ®Google Scholar
• Reddy SY, Kuppa VK. Molecular dynamics simulations of organic photovoltaic materials: structure and dynamics of oligothiophene. J Phys Chem C. 2012;116(28):14873–14882.10.1021/jp212548r
   Web of Science ®Google Scholar
• Fu YT, Risko C, Brédas JL. Intermixing at the pentacene–fullerene bilayer interface: a molecular dynamics study. Adv Mater. 2013;25(6):878–882.10.1002/adma.v25.6
   PubMed Web of Science ®Google Scholar
• Ruoff RS, Tse DS, Malhotra R, et al. Solubility of fullerene (C60) in a variety of solvents. J Phys Chem. 1993;97(13):3379–3383.10.1021/j100115a049
   Web of Science ®Google Scholar
• Brandrup J, Immergut EH, Grulke EA. Polymer handbook. 4th ed. New York, NY: John Wiley and Sons; 1999.
   Google Scholar
• Wang CI, Hua CC. Solubility of C-60 and PCBM in organic solvents. J Phys Chem B. 2015;119(45):14496–14504.10.1021/acs.jpcb.5b07399
   PubMed Web of Science ®Google Scholar
• Schmidt-Hansberg B, Sanyal M, Grossiord N, et al. Investigation of non-halogenated solvent mixtures for high throughput fabrication of polymer-fullerene solar cells. Sol Energy Mater Sol Cells 2012;96(1):195–201.10.1016/j.solmat.2011.09.059
   Web of Science ®Google Scholar
• Yin W, Dadmun M. A new model for the morphology of P3HT/PCBM organic photovoltaics from small-angle neutron scattering: rivers and streams. ACS Nano. 2011;5(6):4756–4768.10.1021/nn200744q
   PubMed Web of Science ®Google Scholar
• Yi YP, Coropceanu V, Brédas JL. Exciton-dissociation and charge-recombination processes in pentacene/C-60 solar cells: theoretical insight into the impact of interface geometry. J Am Chem Soc. 2009;131(43):15777–15783.10.1021/ja905975w
   PubMed Web of Science ®Google Scholar
• Alexiadis O, Mavrantzas VG. All-atom molecular dynamics simulation of temperature effects on the structural, thermodynamic, and packing properties of the pure amorphous and pure crystalline phases of regioregular P3HT. Macromolecules 2013;46(6):2450–2467.10.1021/ma302211g
   Web of Science ®Google Scholar
• Pani RC, Bond BD, Krishnan G, et al. Correlating fullerene diffusion with the polythiophene morphology: molecular dynamics simulations. Soft Matter. 2013;9(42):10048–10055.10.1039/c3sm51906f
   Web of Science ®Google Scholar
• Huang DM, Faller R, Do K, et al. Coarse-grained computer simulations of polymer/fullerene bulk heterojunctions for organic photovoltaic applications. J Chem Theory Comput. 2010;6(2):526–537.10.1021/ct900496t
   PubMed Web of Science ®Google Scholar
• Lee C-K, Pao C-W, Chu C-W. Multiscale molecular simulations of the nanoscale morphologies of P3HT: PCBM blends for bulk heterojunction organic photovoltaic cells. Energy Environ Sci. 2011;4(10):4124–4132.10.1039/c1ee01508g
   Web of Science ®Google Scholar
• Lee C-K, Pao C-W. Solubility of [6,6]-Phenyl-C 61-butyric Acid methyl ester and optimal blending ratio of bulk heterojunction polymer solar cells. J Phys Chem C. 2012;116(23):12455–12461.10.1021/jp3028947
   Web of Science ®Google Scholar
• Lee CK, Wodo O, Ganapathysubramanian B, et al. Electrode materials, thermal annealing sequences, and lateral/vertical phase separation of polymer solar cells from multiscale molecular simulations. ACS Appl Mater Interfaces. 2014;6(23):20612–20624.10.1021/am506015r
   PubMed Web of Science ®Google Scholar
• Lee CK, Pao CW. Nanomorphology evolution of P3HT/PCBM blends during solution-processing from coarse-grained molecular simulations. J Phys Chem C. 2014;118(21):11224–11233.10.1021/jp501323p
   Web of Science ®Google Scholar
• Marsh HS, Jayaraman A. Morphological studies of blends of conjugated polymers and acceptor molecules using langevin dynamics simulations. J Polym Sci Part B-Polym Phys. 2013;51(1):64–77.10.1002/polb.v51.1
   Web of Science ®Google Scholar
• Jankowski E, Marsh HS, Jayaraman A. Computationally linking molecular features of conjugated polymers and fullerene derivatives to bulk heterojunction morphology. Macromolecules 2013;46(14):5775–5785.10.1021/ma400724e
   Web of Science ®Google Scholar
• Zhou NJ, Dudnik AS, Li T, et al. All-polymer solar cell performance optimized via systematic molecular weight tuning of both donor and acceptor polymers. J Am Chem Soc. 2016;138(4):1240–1251.10.1021/jacs.5b10735
   PubMed Web of Science ®Google Scholar
• Carrillo JMY, Seibers Z, Kumar R, et al. Petascale simulations of the morphology and the molecular interface of bulk heterojunctions. ACS Nano. 2016;10(7):7008–7022.10.1021/acsnano.6b03009
   PubMed Web of Science ®Google Scholar
• Mortuza SM, Kariyawasam LK, Banerjee S. Combined deterministic-stochastic framework for modeling the agglomeration of colloidal particles. Phys Rev E. 2015;92(1):013304-1–013304-14.
   Google Scholar
• Du CM, Ji YJ, Xue JW, et al. Morphology and performance of polymer solar cell characterized by DPD simulation and graph theory. Sci Rep. 2015;5:16854-1–16854-13.
   Web of Science ®Google Scholar
• Xu XJ, Ji YJ, Du CM, et al. The prediction of the morphology and PCE of small molecular organic solar cells. RSC Adv. 2015;5(87):70939–70948.10.1039/C5RA12318F
   Web of Science ®Google Scholar
• Nardes AM, Ferguson AJ, Whitaker JB, et al. Beyond PCBM: understanding the photovoltaic performance of blends of indene-C60 multiadducts with poly(3-hexylthiophene). Adv Funct Mater. 2012;22(19):4115–4127.10.1002/adfm.v22.19
   Web of Science ®Google Scholar
• Jeon NJ, Noh JH, Yang WS, et al. Compositional engineering of perovskite materials for high-performance solar cells. Nature 2015;517(7535):476.10.1038/nature14133
   PubMed Web of Science ®Google Scholar
• Xiao Z, Yuan Y, Wang Q, et al. Thin-film semiconductor perspective of organometal trihalide perovskite materials for high-efficiency solar cells. Mater Sci Eng R-Rep. 2016;101:1–38.10.1016/j.mser.2015.12.002
   Web of Science ®Google Scholar
• Kim HS, Lee CR, Im JH, et al. Lead iodide perovskite sensitized all-solid-state submicron thin film mesoscopic solar cell with efficiency exceeding 9%. Sci Rep. 2012;2:00–00.
   Google Scholar
• Lee MM, Teuscher J, Miyasaka T, et al. Efficient hybrid solar cells based on meso-superstructured organometal halide perovskites. Science 2012;338(6107):643–647.10.1126/science.1228604
   PubMed Web of Science ®Google Scholar
• Etgar L, Gao P, Xue Z, et al. Mesoscopic CH3 NH3 PbI3 /TiO2 heterojunction solar cells. J Am Chem Soc. 2012;134(42):17396–17399.10.1021/ja307789s
   PubMed Web of Science ®Google Scholar
• Marcon V, van der Vegt N, Wegner G, et al. Modeling of molecular packing and conformation in oligofluorenes. J Phys Chem B. 2006;110(11):5253–5261.10.1021/jp056858y
   PubMed Web of Science ®Google Scholar
• Service, R. F. Outlook brightens for plastic solar cells. Science 2011;332(6027):293–293.
   PubMed Web of Science ®Google Scholar
• Shi D, Adinolfi V, Comin R, et al. Low trap-state density and long carrier diffusion in organolead trihalide perovskite single crystals. Science 2015;347(6221):519–522.10.1126/science.aaa2725
   PubMed Web of Science ®Google Scholar
• Sutherland BR, Sargent EH. Perovskite photonic sources. Nat Photonics. 2016;10(5):295–302.10.1038/nphoton.2016.62
   Web of Science ®Google Scholar
• Bi Y, Hutter EM, Fang YJ, et al. Charge carrier lifetimes exceeding 15 μs in Methylammonium lead iodide single crystals. J Phys Chem Lett. 2016;7(5):923–928.10.1021/acs.jpclett.6b00269
   PubMed Web of Science ®Google Scholar
• Adhikari N, Dubey A, Khatiwada D, et al. Interfacial study to suppress charge carrier recombination for high efficiency perovskite solar cells. ACS Appl Mater Interfaces. 2015;7(48):26445–26454.10.1021/acsami.5b09797
   PubMed Web of Science ®Google Scholar
• Salim T, Sun S, Abe Y, et al. Perovskite-based solar cells: impact of morphology and device architecture on device performance. J Mater Chem A. 2015;3(17):8943–8969.10.1039/C4TA05226A
   Web of Science ®Google Scholar
• Green MA, Emery K, Hishikawa Y, et al. Solar cell efficiency tables (Version 45). Prog Photovoltaics 2015;23(1):1–9.10.1002/pip.v23.1
   Web of Science ®Google Scholar
• Liu D, Kelly TL. Perovskite solar cells with a planar heterojunction structure prepared using room-temperature solution processing techniques. Nat Photonics 2014;8(2):133–138.
   Web of Science ®Google Scholar
• Zhou H, Chen Q, Li G, et al. Interface engineering of highly efficient perovskite solar cells. Science. 2014;345(6196):542–546.10.1126/science.1254050
   PubMed Web of Science ®Google Scholar
• Lunt RR, Osedach TP, Brown PR, et al. Practical roadmap and limits to nanostructured photovoltaics. Adv Mater. 2011;23(48):5712–5727.10.1002/adma.v23.48
   PubMed Web of Science ®Google Scholar
• Wei Z, Chen H, Yan K, et al. Inkjet printing and instant chemical transformation of a CH3 NH3 PbI3 /nanocarbon electrode and interface for planar perovskite solar cells. Angew Chem Int Ed. 2014;53(48):13239–13243.10.1002/anie.201408638
   PubMed Web of Science ®Google Scholar
• Wu WR, Jeng US, Su CJ, et al. Competition between fullerene aggregation and poly(3-hexylthiophene) crystallization upon annealing of bulk heterojunction solar cells. ACS Nano. 2011;5(8):6233–6243.10.1021/nn2010816
   PubMed Web of Science ®Google Scholar
• Khatiwada D, Venkatesan S, Adhikari N, et al. Efficient perovskite solar cells by temperature control in single and mixed halide precursor solutions and films. J Phys Chem C. 2015;119(46):25747–25753.10.1021/acs.jpcc.5b08294
   Web of Science ®Google Scholar
• Williams ST, Rajagopal A, Chueh CC, et al. Current challenges and prospective research for upscaling hybrid perovskite photovoltaics. J Phys Chem Lett. 2016;7(5):811–819.10.1021/acs.jpclett.5b02651
   PubMed Web of Science ®Google Scholar
• Rajagopal A, Williams ST, Chueh CC, et al. Abnormal current–voltage hysteresis induced by reverse bias in organic-inorganic hybrid perovskite photovoltaics. J Phys Chem Lett. 2016;7(6):995–1003.10.1021/acs.jpclett.6b00058
   PubMed Web of Science ®Google Scholar
• Yuan YB, Huang JS. Ion migration in organometal trihalide perovskite and its impact on photovoltaic efficiency and stability. Acc Chem Res. 2016;49(2):286–293.10.1021/acs.accounts.5b00420
   PubMed Web of Science ®Google Scholar
• Chen CC, Hong ZR, Li G, et al. One-step, low-temperature deposited perovskite solar cell utilizing small molecule additive. J Photonics Energy. 2015;5:057405-1–057405-8.
   Google Scholar
• Suarez B, Gonzalez-Pedro V, Ripolles TS, et al. Recombination study of combined halides (Cl, Br, I) Perovskite solar cells. J Phys Chem Lett. 2014;5(10):1628–1635.10.1021/jz5006797
   PubMed Web of Science ®Google Scholar
• Xu J, Buin A, Ip AH, et al. Perovskite-fullerene hybrid materials suppress hysteresis in planar diodese. Nat Commun. 2015;6:00–00.
   Google Scholar
• Barbour LW, Hegadorn M, Asbury JB. Watching electrons move in real time: Ultrafast infrared spectroscopy of a polymer blend photovoltaic material. J Am Chem Soc. 2007;129(51):15884–15894.10.1021/ja074657x
   PubMed Web of Science ®Google Scholar
• Girifalco LA, Hodak M, Lee RS. Carbon nanotubes, buckyballs, ropes, and a universal graphitic potential. Phys Rev B. 2000;62(19):13104–13110.10.1103/PhysRevB.62.13104
   Web of Science ®Google Scholar
• Zhu ZL, Chuen CC, Lin F, et al. Enhanced ambient stability of efficient perovskite solar cells by employing a modified fullerene cathode interlayer. Adv Sci. 2016;3(9):1600027-1–1600027-7.
   Web of Science ®Google Scholar
• Li YW, Zhao Y, Chen Q, et al. Multifunctional fullerene derivative for interface engineering in perovskite solar cells. J Am Chem Soc. 2015;137(49):15540–15547.10.1021/jacs.5b10614
   PubMed Web of Science ®Google Scholar
• Dresselhaus, MS, Dresselhaus, G, Eklund, PC. Science of fullerenes and carbon nanotubes. San Diego, CA: Academic Press; 1996.
   Google Scholar
• You J, Hong Z, Yang Y, et al. Low-temperature solution-processed perovskite solar cells with high efficiency and flexibility. ACS Nano. 2014;8(2):1674–1680.10.1021/nn406020d
   PubMed Web of Science ®Google Scholar
• Seo J, Park S, Kim YC, et al. Benefits of very thin PCBM and LiF layers for solution-processed p–i–n perovskite solar cells. Energy Environ Sci. 2014;7(8):2642–2646.10.1039/C4EE01216J
   Web of Science ®Google Scholar
• Mortuza SM, Banerjee S. Relating synthesis parameters to the morphology of the photoactive layer in organic photovoltaic solar cells using molecular dynamics simulations. In Organic solar cells: materials, devices, interfaces and modeling. Boca Raton (FL): CRC Press; 2015. p. 89–112.
   Google Scholar
• Greaney PA, Chrzan DC. Irreversible island growth in the presence of anisotropic surface diffusion with long jumps. Phys Rev B. 2005;72(11):115432-1–115432-14.
   Web of Science ®Google Scholar
• Cantrell R, Clancy P. A computational study of surface diffusion of C60 on pentacene. Surf Sci. 2008;602(22):3499–3505.10.1016/j.susc.2008.09.027
   Web of Science ®Google Scholar
• Ghorai PK, Glotzer SC. Atomistic simulation study of striped phase separation in mixed-ligand self-assembled monolayer coated nanoparticles. J Phys Chem C. 2010;114(45):19182–19187.10.1021/jp105013k
   Web of Science ®Google Scholar
• Kim B-H, Chung Y-C. Molecular dynamics simulation of the thin film deposition of Co/Cu(1 1 1) with Pb surfactant. J Appl Phys. 2009;106(4):044304-1–044304-3.
   Google Scholar
• Voter AF. Introduction to the Kinetic Monte Carlo Method. In Radiation effects in solids. Netherlands: Springer; 2007. Vol. 235, p. 1–23.10.1007/978-1-4020-5295-8
   Google Scholar
• Agiorgousis ML, Sun YY, Zeng H, et al. Strong covalency-induced recombination centers in perovskite solar cell material CH3 NH3 PbI3. J Am Chem Soc. 2014;136(41):14570–14575.10.1021/ja5079305
   PubMed Web of Science ®Google Scholar
• Carignano MA, Kachmar A, Hutter J. Thermal effects on CH3 NH3 PbI3 perovskite from ab initio molecular dynamics simulations. J Phys Chem C. 2015;119(17):8991–8997.10.1021/jp510568n
   Web of Science ®Google Scholar
• Frost JM, Butler KT, Brivio F, et al. Atomistic origins of high-performance in hybrid halide perovskite solar cells. Nano Lett. 2014;14(5):2584–2590.10.1021/nl500390f
   PubMed Web of Science ®Google Scholar
• Frost JM, Butler KT, Walsh A. Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells. Apl Mater. 2014;2(8):081506-1–081506-10.
   Google Scholar
• Frost JM, Walsh A. What is moving in hybrid halide perovskite solar cells? Acc Chem Res. 2016;49(3):528–535.10.1021/acs.accounts.5b00431
   PubMed Web of Science ®Google Scholar
• Huang LY, Lambrecht WRL. Electronic band structure trends of perovskite halides: beyond Pb and Sn to Ge and Si. Phys Rev B. 2016;93(19):195211-1–195211-8.
   Web of Science ®Google Scholar
• Lindblad R, Bi DQ, Park BW, et al. Electronic structure of TiO2/CH3 NH3 PbI3 perovskite solar cell interfaces. J Phys Chem Lett. 2014;5(4):648–653.10.1021/jz402749f
   PubMed Web of Science ®Google Scholar
• Long R, Liu J, Prezhdo OV. Unravelling the effects of grain boundary and chemical doping on electron–hole recombination in CH3 NH3 PbI3 perovskite by time-domain atomistic simulation. J Am Chem Soc. 2016;138(11):3884–3890.10.1021/jacs.6b00645
   PubMed Web of Science ®Google Scholar
• Mattoni A, Filippetti A, Saba MI, et al. Methylammonium rotational dynamics in lead halide perovskite by classical molecular dynamics: the role of temperature. J Phys Chem C. 2015;119(30):17421–17428.10.1021/acs.jpcc.5b04283
   Web of Science ®Google Scholar
• Montero-Alejo AL, Menéndez-Proupin E, Hidalgo-Rojas D, et al. Modeling of thermal effect on the electronic properties of photovoltaic perovskite CH3 NH3 PbI3: the case of tetragonal phase. J Phys Chem C. 2016;120(15):7976–7986.10.1021/acs.jpcc.6b01013
   Web of Science ®Google Scholar
• Neukirch AJ, Nie WY, Blancon JC, et al. Polaron stabilization by cooperative lattice distortion and cation rotations in hybrid perovskite materials. Nano Lett. 2016;16(6):3809–3816.10.1021/acs.nanolett.6b01218
   PubMed Web of Science ®Google Scholar
• Swainson IP, Hammond RP, Soullière C, et al. Phase transitions in the perovskite methylammonium lead bromide, CH3ND3PbBr3. J Solid State Chem. 2003;176(1):97–104.10.1016/S0022-4596(03)00352-9
   Web of Science ®Google Scholar
• Swainson I, Chi LS, Her JH, et al. Orientational ordering, tilting and lone-pair activity in the perovskite methylammonium tin bromide, CH3 NH3 SnBr3. Acta Crystallogr Sect B-Struct Sci. 2010;66:422–429.10.1107/S0108768110014734
   PubMedGoogle Scholar
• Goehry C, Nemnes GA, Manolescu A. Collective behavior of molecular dipoles in CH3 NH3 PbI3. J Phys Chem C. 2015;119(34):19674–19680.10.1021/acs.jpcc.5b05823
   Web of Science ®Google Scholar
• Madjet ME, El-Mellouhi F, Carignano MA, et al. Atomic partial charges on CH3NH3PbI3 from first-principles electronic structure calculations. J Appl Phys. 2016;119(16):165501-1–165501-6.
   Web of Science ®Google Scholar
• Shao Y, Xiao Z, Bi C, et al. Origin and elimination of photocurrent hysteresis by fullerene passivation in CH3NH3PbI3 planar heterojunction solar cells. Nat Commun. 2014;5:5784-1–5784-7.
   Web of Science ®Google Scholar
• Wang Y, Gould T, Dobson JF, et al. Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH3 NH3 PbI3. Phys Chem Chem Phys. 2014;16(4):1424–1429.10.1039/C3CP54479F
   PubMed Web of Science ®Google Scholar
• Huang LY, Lambrecht WRL. Electronic band structure, phonons, and exciton binding energies of halide perovskites CsSnCl3, CsSnBr3, and CsSnI3. Phys Rev B. 2013;88(16):165203-1–165203-12.
   Web of Science ®Google Scholar
• Even J, Pedesseau L, Tea E, et al. Density functional theory simulations of semiconductors for photovoltaic applications: hybrid organic-inorganic perovskites and III/V heterostructures. Int J Photoenergy. 2014;2014:649408-1–649408-11.
   Web of Science ®Google Scholar
• Even J, Pedesseau L, Jancu JM, et al. DFT and k · p modelling of the phase transitions of lead and tin halide perovskites for photovoltaic cells. Phys Status Solidi-Rapid Res Lett. 2014;8(1):31–35.10.1002/pssr.v8.1
   Web of Science ®Google Scholar
• Even J, Pedesseau L, Jancu JM, et al. Importance of Spin-orbit coupling in hybrid organic/inorganic perovskites for photovoltaic applications. J Phys Chem Lett. 2013;4(17):2999–3005.10.1021/jz401532q
   Web of Science ®Google Scholar
• Sapori D, Kepenekian M, Pedesseau L, et al. Quantum confinement and dielectric profiles of colloidal nanoplatelets of halide inorganic and hybrid organic-inorganic perovskites. Nanoscale 2016;8(12):6369–6378.10.1039/C5NR07175E
   PubMed Web of Science ®Google Scholar
• Kepenekian M, Robles R, Katan C, et al. Rashba and dresselhaus effects in hybrid organic – inorganic perovskites: from basics to devices. ACS Nano. 2015;9(12):11557–11567.10.1021/acsnano.5b04409
   PubMed Web of Science ®Google Scholar
• Even J, Pedesseau L, Katan C, et al. Solid-state physics perspective on hybrid perovskite semiconductors. J Phys Chem C. 2015;119(19):10161–10177.10.1021/acs.jpcc.5b00695
   Web of Science ®Google Scholar
• Even J, Pedesseau L, Katan C. Understanding quantum confinement of charge carriers in layered 2D Hybrid perovskites. Chem Phys Chem. 2014;15(17):3733–3741.10.1002/cphc.v15.17
   Google Scholar
• Chi LS, Swainson I, Cranswick L, et al. The ordered phase of methylammonium lead chloride CH3ND3PbCl3. J Solid State Chem. 2005;178(5):1376–1385.10.1016/j.jssc.2004.12.037
   Web of Science ®Google Scholar
• Filippetti A, Mattoni A. Hybrid perovskites for photovoltaics: insights from first principles. Phys Rev B. 2014;89(12):125203-1–125203-8.
   Web of Science ®Google Scholar
• Mosconi E, Quarti C, Ivanovska T, et al. Structural and electronic properties of organo-halide lead perovskites: a combined IR-spectroscopy and ab initio molecular dynamics investigation. Phys Chem Chem Phys. 2014;16(30):16137–16144.10.1039/C4CP00569D
   PubMed Web of Science ®Google Scholar
• Bakulin AA, Selig O, Bakker HJ, et al. Real-Time observation of organic cation reorientation in methylammonium lead iodide perovskites. J Phys Chem Lett. 2015;6(18):3663–3669.10.1021/acs.jpclett.5b01555
   PubMed Web of Science ®Google Scholar
• Du MH. Efficient carrier transport in halide perovskites: theoretical perspectives. J Mater Chem A. 2014;2(24):9091–9098.10.1039/c4ta01198h
   Web of Science ®Google Scholar
• She LM, Liu MZ, Zhong DY. Atomic structures of CH3 NH3 PbI3 (0 0 1) surfaces. ACS Nano. 2016;10(1):1126–1131.10.1021/acsnano.5b06420
   PubMed Web of Science ®Google Scholar
• Ohmann R, Ono LK, Kim HS, et al. Real-space imaging of the atomic structure of organic-inorganic perovskite. J Am Chem Soc. 2015;137(51):16049–16054.10.1021/jacs.5b08227
   PubMed Web of Science ®Google Scholar
• Torres A, Rego LGC. Surface effects and adsorption of methoxy anchors on hybrid lead iodide perovskites: insights for spiro-MeOTAD attachment. J Phys Chem C. 2014;118(46):26947–26954.10.1021/jp510595s
   Web of Science ®Google Scholar
• Buin A, Comin R, Ip AH, et al. Perovskite quantum dots modeled using ab Initio and replica exchange molecular dynamics. J Phys Chem C. 2015;119(24):13965–13971.10.1021/acs.jpcc.5b03613
   Web of Science ®Google Scholar
• Buin A, Pietsch P, Xu JX, et al. Materials processing routes to trap-free halide perovskites. Nano Lett. 2014;14(11):6281–6286.10.1021/nl502612m
   PubMed Web of Science ®Google Scholar
• Mattoni A, Filippetti A, Saba MI, et al. Temperature Evolution of methylammonium trihalide vibrations at the atomic scale. J Phys Chem Lett. 2016;7(3):529–535.10.1021/acs.jpclett.5b02546
   PubMed Web of Science ®Google Scholar
• Gutierrez-Sevillano J, Ahmad S, Calero S, et al. Molecular dynamics simulations of organohalide perovskite precursors: solvent effects in the formation of perovskite solar cells. Phys Chem Chem Phys. 2015;17(35):22770–22777.10.1039/C5CP03220B
   PubMed Web of Science ®Google Scholar
• Won Y. Force field for monovalent, divalent, and trivalent cations developed under the solvent boundary potential. J Phys Chem A. 2012;116(47):11763–11767.10.1021/jp309150r
   PubMed Web of Science ®Google Scholar
• Markovich G, Perera L, Berkowitz ML, et al. The solvation of Cl−, Br−, and I− in acetonitrile clusters: photoelectron spectroscopy and molecular dynamics simulations. J Chem Phys. 1996;105(7):2675–2685.10.1063/1.472131
   Web of Science ®Google Scholar
• Wang JM, Wolf RM, Caldwell JW, et al. Development and testing of a general amber force field. J Comput Chem. 2004;25(9):1157–1174.10.1002/(ISSN)1096-987X
   PubMed Web of Science ®Google Scholar
• Taufique MFN, Mortuza SM, Banerjee S. Mechanistic insight into the attachment of fullerene derivatives on crystal faces of methylammonium lead iodide based perovskites. J Phys Chem C. 2016;120(39):22426–22432.10.1021/acs.jpcc.6b07200
   Web of Science ®Google Scholar
• Mortuza SM, Taufique MFN, Banerjee S. Solution processed deposition of electron transport layers on perovskite crystal surface-a modeling based study. Appl Surf Sci. 2017;394:488–497.10.1016/j.apsusc.2016.10.090
   Web of Science ®Google Scholar