Theoretical studies of optoelectronic and photovoltaic properties of D–A polymer monomers by Density Functional Theory (DFT)

References

• Mazzio KA, Luscombe CK. The future of organic photovoltaics. Chem Soc Rev. 2015;44(1):78–90
   PubMed Web of Science ®Google Scholar
• Knapp K, Jester T. Empirical investigation of the energy payback time for photovoltaic modules. Sol Energy. 2001;71(3):165–172
   Web of Science ®Google Scholar
• Espinosa N, Hösel M, Angmo D, et al. Solar cells with one-day energy payback for the factories of the future. Energy Environ Sci. 2012;5(1):5117–5132.
   Web of Science ®Google Scholar
• Yu G, Gao J, Hummelen JC, et al. Polymer photovoltaic cells: enhanced efficiencies via a network of internal donor-acceptor heterojunctions. Science. 1995;270(5243):1789–1791.
   Web of Science ®Google Scholar
• Lee SH, Kim JH, Shim TH, et al. Effect of interface thickness on power conversion efficiency of polymer photovoltaic cells. Electron Mater Lett. 2009;5(1):47–50.
   Web of Science ®Google Scholar
• Lee SH, Kim DH, Kim JH, et al. Effect of metal-reflection and surface-roughness properties on power-conversion efficiency for polymer photovoltaic cells. J Phys Chem C. 2009;113(52):21915–21920.
   Web of Science ®Google Scholar
• Kroon R, Lenes M, Hummelen JC, et al. Small bandgap polymers for organic solar cells (polymer material development in the last 5 years). Polym Rev. 2008;48(3):531–582.
   Web of Science ®Google Scholar
• Kularatne RS, Magurudeniya HD, Sista P, et al. Donor-acceptor semiconducting polymers for organic solar cells. J Polym Sci A Polym Chem. 2013;51(4):743–768.
   Web of Science ®Google Scholar
• Nunzi JM. Organic photovoltaic materials and devices. C R Phys. 2002;3(4):523–542.
   Web of Science ®Google Scholar
• Liu X, Shen W, He R, et al. J Phys Chem. 2014;C118:17266–17278.
   Google Scholar
• Kim J, Sestito LF, Im S, et al. Poly(cyclodextrin)-polydrug nanocomplexes as synthetic oncolytic virus for locoregional melanoma chemoimmunotherapy. Adv Funct Mater. 2020;30(16)
   Web of Science ®Google Scholar
• Cheng YJ, Yang SH, Hsu CS. Synthesis of conjugated polymers for organic solar cell applications. Chem Rev. 2009;109(11):5868–5923.
   PubMed Web of Science ®Google Scholar
• Khlyabich PP, Burkhart B, Thompson BC. Compositional dependence of the open-circuit voltage in ternary blend bulk heterojunction solar cells based on two donor polymers. J Am Chem Soc. 2012;134(22):9074–9077.
   PubMed Web of Science ®Google Scholar
• Rudge A, Davey J, Raistrick I, et al. Conducting polymers as active materials in electrochemical capacitors. J Power Sources. 1994;47(1–2):89–107.
   Web of Science ®Google Scholar
• Zhang L, Shen W, He R, et al. Density functional study on the effect of aromatic rings flanked by bithiophene of novel electron donors in small-molecule organic solar cells. Mater Chem Phys. 2016;175:13–21.
   Web of Science ®Google Scholar
• Shen S, Jiang P, He C, et al. Solution-processable organic molecule photovoltaic materials with bithienyl-benzodithiophene central unit and indenedione end groups. Chem Mater. 2013;25(11):2274–2281.
   Web of Science ®Google Scholar
• Lin Y, Ma L, Li Y, et al. Small-molecule solar cells with fill factors up to 0.75 via a layer-by-layer solution process. Adv Energy Mater. 2013;4:1–4.
   Web of Science ®Google Scholar
• Li Y, Guo Q, Li Z, et al. Solution processable D-A small molecules for bulk-heterojunction solar cells. Energy Environ Sci. 2010;3(10):1427–1436.
   Web of Science ®Google Scholar
• Zhao W, Li S, Yao H, et al. Molecular optimization enables over 13% efficiency in organic solar cells. J Am Chem Soc. 2017;139(21):7148–7151.
   PubMed Web of Science ®Google Scholar
• Zhou H, Yang L, You W. Rational design of high performance conjugated polymers for organic solar cells. Macromolecules. 2012;45(2):607–632.
   Web of Science ®Google Scholar
• Boudreault PT, Beaupré S, Leclerc M. Polycarbazoles for plastic electronics. Polym Chem. 2010;1(2):127–136.
   Web of Science ®Google Scholar
• Wong WY, Harvey PD. Recent progress on the photonic properties of conjugated organometallic polymers built upon the trans-bis(para-ethynylbenzene)bis(phosphine)platinum(ii) chromophore and related derivatives. Macromol Rapid Commun. 2010;31(8):671–713.
   PubMed Web of Science ®Google Scholar
• Beaupré S, Leclerc M. PCDTBT. PCDTBT: en route for low cost plastic solar cells. J Mater Chem A. 2013;1(37):11097–11105.
   Web of Science ®Google Scholar
• Michinobu TT, Okoshi K, K, H Osako H, Kumazawa H, Shigehara K. Bandgap tuning of carbazole-containing donor-acceptor type conjugated polymers by acceptor moieties and p-spacer groups. Polymer. 2008;49(1):192–199.
   Web of Science ®Google Scholar
• Dumur FF. Carbazole-based polymers as hosts for solution-processed organic light emitting diodes: ssimplicity, efficacy. Org Electron. 2015;25::345–361.
   Web of Science ®Google Scholar
• Burroughes JH, Bradley DDC, Brown AR, et al. Light-emitting diodes based on conjugated polymers. Nature. 1990;347(6293):539–541.
   Web of Science ®Google Scholar
• Meerholz K, Volodin BL, Sandalphon KB, et al. A photorefractive polymer with high optical gain and diffraction efficiency near 100%. Nature. 1994;371(6497):497–500.
   Web of Science ®Google Scholar
• Wang G, Qian S, Xu J, et al. Enhanced photovoltaic response of PVK/C60 composite films. Phys B. 2000;279(1–3):116–119.
   Google Scholar
• Pearson JM, Stolka M. Poly(N-vinylcarbazole). Polymer Monographs. Vol. 61. New York: Gordon & Breach; 1981.
   Google Scholar
• Sonntag M, Strohriegl P. Novel 2,7-Linked carbazole trimers as model compounds for conjugated carbazole polymers. Chem Mater. 2004;16(23):4736–4742.
   Web of Science ®Google Scholar
• Morin JF, Leclerc M, Adès D, et al. Polycarbazoles: 25 years of Progress. Macromol Rapid Commun. 2005;26(10):761–778.
   Web of Science ®Google Scholar
• Beaupre S, Bellete ́ Te M, Durocher G. Leclerc: m. ̂ Macromol. Theory Simul. 2011;20:13–18.
   Web of Science ®Google Scholar
• Pastore M, Mosconi E, De Angelis F, et al. Investigation of organic dyes for dye-sensitized solar cells: benchmark, strategies, and open issues. J Phys Chem C. 2010;114(15):7205–7212.
   Web of Science ®Google Scholar
• Chattopadhyaya M, Sen S, Alam MM, et al. The role of relativity and dispersion controlled inter-chain interaction on the band gap of thiophene, selenophene, and tellurophene oligomers. J Chem Phys. 2012;136(9):094913:094904.
   PubMed Web of Science ®Google Scholar
• Pastore M, Fantacci S, De Angelis F. Ab initio determination of ground and excited state oxidation potentials of organic chromophores for dye-sensitized solar cells. J Phys Chem C. 2010;114(51):22742–22750.
   Web of Science ®Google Scholar
• Morse GE, Helander MG, Stanwick J, et al. Experimentally validated model for the prediction of the homo and lumo energy levels of boronsubphthalocyanines. J Phys Chem C. 2010;115(23):11709–11718.
   Web of Science ®Google Scholar
• Hunt S, Goddard WA III. Excited States of H2O using improved virtual orbitals. Chem Phys Lett. 1969;3(6):414–418.
   Web of Science ®Google Scholar
• Vuai SAH, Babu NS. Theoretical design of low bandgap donor–acceptor (D-A) monomers for polymer solar cells: DFT and TD-DFT study. Des Monomers Polym. 2021;24(1):123–135.
   PubMed Web of Science ®Google Scholar
• Frisch MJ, Trucks GW, Schlegel HB, et al. Gaussian. Vol. 09. Wallingford, United Kingdom: Gaussian, Inc; 2009.
   Google Scholar
• Capelle K. A bird’s-eye view of density-functional theory. Braz J Phys. 2006;36(4a):1318–1343.
   Web of Science ®Google Scholar
• Becke AD. Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys. 1993;98(7):5648–5652.
   Web of Science ®Google Scholar
• Alem KV, Sudhölter EJR, Zuilhof H. Quantum Chemical Calculations on α-Substituted ethyl Cations: a Comparison between B3LYP and post-HF Methods. J Phys Chem A. 1998;102(52):10860–10868.
   Web of Science ®Google Scholar
• Seidl A, Gö rling A, Vogl. P, et al. Generalized kohn−sham schemes and the band-gap problem. Phys Rev B Condens Matter Mater Phys. 1996;53(7):3764–3774.
   PubMed Web of Science ®Google Scholar
• Cohen AJ, Mori-Sánchez P, Yang W. Fractional charge perspective on the band gap in density-functional theory. Phys Rev B. 2008;77(11), PubMed:115123.
   Web of Science ®Google Scholar
• Marsman M, Paier J, Stroppa A, et al. Hybrid functionals applied to extended systems. J Phys Condens Matter. 2008;20(6):064201.
   PubMed Web of Science ®Google Scholar
• Beaupre S, Bellete ́ Te M, Durocher G, et al. Rational ̂ design of poly(2,7-carbazole) derivatives for photovoltaic applications. Macromol Theory Simul. 2011;20(1):13–18.
   Web of Science ®Google Scholar
• Tomasi J, Mennucci B, Cammi R. Quantum mechanical continuum solvation models. Chem Rev. 2005;105(8):2999–3093.
   PubMed Web of Science ®Google Scholar
• Cossi M, Barone V. Time-dependent density functional theory for molecules in liquid solutions. J Chem Phys. 2001;115(10):4708–4717.
   Web of Science ®Google Scholar
• Adamo C, Barone V. A TDDFT study of the electronic spectrum of s-tetrazine in the gas-phase and in aqueous solution. Chem Phys Lett. 2000;330(1–2):152–160.
   Web of Science ®Google Scholar
• Jo JW, Bae S, Liu F, et al. Comparison of two D− A type polymers with each being fluorinated on D and A unit for high performance solar cells. Adv Funct Mater. 2015;25(1):120–125.
   Web of Science ®Google Scholar
• Estrada LA, Liu DY, Salazar DH, et al. Poly[bis-EDOT-Isoindigo]: an electroactive polymer applied to electrochemical supercapacitors. Macromolecules. 2012;45(20):8211–8220.
   Web of Science ®Google Scholar
• Kim B-G, Zhen C-G, Jeong EJ, et al. Organic dye design tools for efficient photocurrent generation in dye-sensitized solar cells: exciton binding energy and electron acceptors. Adv Funct Mater. 2012;22(8):1606–1612.
   Web of Science ®Google Scholar
• Koster LJA, Mihailetchi VD, Ramaker R, et al. Light intensity dependence of open-circuit voltage of polymer: fullerenesolar cells. Appl Phys Lett. 2005;86(12):123509–123512.
   Web of Science ®Google Scholar
• Deibel C, Mack D, Gorenflot J, et al. Energetics of excited states in the conjugated polymer poly(3-hexylthiophene). Phys Rev B. 2010;81(8):8–15.
   Web of Science ®Google Scholar
• Banerji N, Gagnon E, Morgantini PY, et al. Breaking down the problem: optical transitions, electronic structure, and photoconductivity in conjugated polymer PCDTBT and in its separate building blocks. J Phys Chem C. 2012;116(21):11456–11469.
   Web of Science ®Google Scholar
• Burrows HD, Seixas de Melo J, Serpa C, et al. Triplet state dynamics on isolated conjugated polymer chins. Chem. Physiol. 2002;3:285–290.
   Google Scholar
• Shaheen SE, Brabec CJ, Sariciftci NS, et al. 2.5% efficient organic plastic solar cells. Appl Phys Lett. 2001;78(6):841–843.
   Web of Science ®Google Scholar
• Scharber MC, Mühlbacher D, Koppe M, et al. Design rules for donors in bulk-heterojunction solar cells-towards 10% energy-conversion efficiency. Adv Mater. 2006;18(6):789–794.
   Web of Science ®Google Scholar
• Mihailetchi VD, Blom PWM, Hummelen JC, et al. Cathode dependence of the open-circuit voltage of polymer: fullerene bulk heterojunction solar cells. J Appl Phys. 2003;94(10):6849–6854.
   Web of Science ®Google Scholar
• Bauschlicher CW, Lawson JW. Current-voltage curves for molecular junctions: effect of substitutients. Phys Rev B. 2007;75(11), PubMed:115406–115412.
   Web of Science ®Google Scholar
• Lo MF, Ng TW, Liu TZ, et al. Limits of open circuit voltage in organic photovoltaic devices. Appl Phys Lett. 2010;96(11), PubMed:113303–113306.
   Web of Science ®Google Scholar
• Brédas JL, Beljonne D, Coropceanu V, et al. Chargetransfer and energy-transfer processes in π-conjugated oligomers and polymers: a molecular picture. Chem Rev. 2004;104(11):4971–5004.
   PubMed Web of Science ®Google Scholar