Computational investigations on efficient metal-free organic D-π-A dyes with different spacers for powerful DSSCs applications

References

• O’Regan B, Gratzel M. A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films. Nature. 1991;353:737–740.
   Web of Science ®Google Scholar
• Hagfeldt A, Boschloo G, Sun L, et al. Dye-sensitized solar cells. Chem Rev. 2010;110:6595–6663.
   PubMed Web of Science ®Google Scholar
• Grätzel M. Solar energy conversion by dye-sensitized photovoltaic cells. Inorg Chem. 2005;44:6841–6851.
   PubMed Web of Science ®Google Scholar
• Lee CP, Lin RY, Lin LY, et al. Recent progress in organic sensitizers for dye-sensitized solar cells. RSC Adv. 2015;5:23810–23825.
   Web of Science ®Google Scholar
• Joly D, Pellejà L, Narbey S, et al. Metal-free organic sensitizers with narrow absorption in the visible for solar cells exceeding 10% efficiency. Energy Environ Sci. 2015;8:2010–2018.
   Web of Science ®Google Scholar
• Chiba Y, Islam A, Watanabe Y, et al. Dye-sensitized solar cells with conversion efficiency of 11.1%. Jpn J Appl Phys. 2006;45:L638.
   Web of Science ®Google Scholar
• Mathew S, Yella A, Gao P, et al. Dye-sensitized solar cells with 13% efficiency achieved through the molecular engineering of porphyrin sensitizers. Nat Chem. 2014;6:242–247.
   PubMed Web of Science ®Google Scholar
• Mishra A, Fischer MK, Bäuerle P. Metal-free organic dyes for dye-sensitized solar cells: from structure: property relationships to design rules. Angew Chem Int Ed. 2009;48:2474–2499.
   PubMed Web of Science ®Google Scholar
• Kang SH, Choi IT, Kang MS, et al. Novel D-π-A structured porphyrin dyes with diphenylamine derived electron-donating substituents for highly efficient dye-sensitized solar cells. J Mater Chem A. 2013;1:3977–3982.
   Web of Science ®Google Scholar
• Ganesan P, Chandiran A, Gao P, et al. Molecular engineering of 2-quinolinone based anchoring groups for dye-sensitized solar cells. J Phys Chem C. 2014;118:16896–16903.
   Web of Science ®Google Scholar
• Wu G, Kong F, Zhang Y, et al. Multiple-anchoring triphenylamine dyes for dye-sensitized solar cell application. J Phys Chem C. 2014;118:8756–8765.
   Web of Science ®Google Scholar
• Arunkumar A, Shanavas S, Anbarasan PM. First-principles study of efficient phenothiazine-based D-π-A organic sensitizers with various spacers for DSSCs. J Comput Electron. 2018;17:1410–1420.
   Web of Science ®Google Scholar
• Ito S, Zakeeruddin SM, Humphry-Baker R, et al. High-efficiency organic-dye-sensitized solar cells controlled by nanocrystalline-TiO2 electrode thickness. Adv Mater. 2006;18:1202–1205.
   Web of Science ®Google Scholar
• Kim D, Lee JK, Kang SO, et al. Molecular engineering of organic dyes containing N-aryl carbazole moiety for solar cell. Tetrahedron. 2007;63:1913–1922.
   Web of Science ®Google Scholar
• Kar S, Roy JK, Leszczynski J. In silico designing of power conversion efficient organic lead dyes for solar cells using todays innovative approaches to assure renewable energy for future. NPJ Comput Mater. 2017;3:1–2.
   Web of Science ®Google Scholar
• Yen YS, Chou HH, Chen YC, et al. Recent developments in molecule-based organic materials for dye-sensitized solar cells. J Mater Chem. 2012;22:8734–8747.
   Web of Science ®Google Scholar
• Ahmad S, Guillén E, Kavan L, et al. Metal free sensitizer and catalyst for dye sensitized solar cells. Energy Environ Sci. 2013;6:3439–3466.
   Web of Science ®Google Scholar
• Chaurasia S, Liang CJ, Yen YS, et al. Sensitizers with rigidified-aromatics as the conjugated spacers for dye-sensitized solar cells. J Mater Chem C. 2015;3:9765–9780.
   Web of Science ®Google Scholar
• Lee C, Yang W, Parr RG. Development of the colle-salvetti correlation-energy formula into a functional of the electron density. Phys Rev B. 1988;37:785.
   PubMed Web of Science ®Google Scholar
• Raghavachari K. Perspective on “density functional thermochemistry. III. The role of exact exchange”. Theor Chem Acc. 2000;103:361–363.
   Web of Science ®Google Scholar
• Zhang J, Li HB, Sun SL, et al. Density functional theory characterization and design of high-performance diarylamine-fluorene dyes with different π spacers for dye-sensitized solar cells. J Mater Chem. 2012;22:568–576.
   Web of Science ®Google Scholar
• Pastore M, Mosconi E, De Angelis F. Computational investigation of dye–iodine interactions in organic dye-sensitized solar cells. J Phys Chem C. 2012;116:5965–5973.
   Web of Science ®Google Scholar
• Fan W, Tan D, Deng WQ. Acene-modified triphenylamine dyes for dye-sensitized solar cells: a computational study. Chem Phys Chem. 2012;13:2051–2060.
   Google Scholar
• Meng S, Kaxiras E, Nazeeruddin MK, et al. Design of dye acceptors for photovoltaics from first-principles calculations. J Phys Chem C. 2011;115:9276–9282.
   Web of Science ®Google Scholar
• Srinivas K, Kumar CR, Reddy MA, et al. D-π-A organic dyes with carbazole as donor for dye-sensitized solar cells. Synth Met. 2011;161:96–105.
   Web of Science ®Google Scholar
• Martsinovich N, Troisi A. Theoretical studies of dye-sensitised solar cells: from electronic structure to elementary processes. Energy Environ Sci. 2011;4:4473–4495.
   Web of Science ®Google Scholar
• Zhou N, Prabakaran K, Lee B, et al. Metal-free tetrathienoacene sensitizers for high-performance dye-sensitized solar cells. J Am Chem Soc. 2015;137:4414–4423.
   PubMed Web of Science ®Google Scholar
• Fan W, Tan D, Deng W. Theoretical investigation of triphenylamine dye/titanium dioxide interface for dye-sensitized solar cells. Phys Chem Chem Phys. 2011;13:16159–16167.
   PubMed Web of Science ®Google Scholar
• Arunkumar A, Prakasam M, Anbarasan PM. Influence of donor substitution at D-π-A architecture in efficient sensitizers for dye-sensitized solar cells: first-principle study. Bull Mater Sci. 2017;40:1389–1396.
   Web of Science ®Google Scholar
• Becke AD. Becke’s three parameter hybrid method using the LYP correlation functional. J Chem Phys. 1993;98:5648–5652.
   Web of Science ®Google Scholar
• Mehboob MY, Hussain R, Khan MU, et al. Designing NPhenylaniline-triazol configured donor materials with promising optoelectronic properties for high-efficiency solar cells. Comput Theor Chem. 2020;1186:112908.
   Web of Science ®Google Scholar
• Zhang Y, Lai SL, Tong QX, et al. High efficiency nondoped deep-blue organic light emitting devices based on imidazole-π-triphenylamine derivatives. Chem Mater. 2012;24:61–70.
   Web of Science ®Google Scholar
• Mohr T, Aroulmoji V, Ravindran RS, et al. DFT and TD-DFT study on geometries, electronic structures and electronic absorption of some metal free dye sensitizers for dye sensitized solar cells. Spectrochim Acta A Mol Biomol Spectrosc. 2015;135:1066–1073.
   PubMed Web of Science ®Google Scholar
• Arunkumar A, Deepana M, Shanavas S, et al. Computational investigation on Series of metal-free sensitizers in tetrahydroquinoline with different π-spacer groups for DSSCs. ChemistrySelect. 2019;4:4097–4104.
   Web of Science ®Google Scholar
• Yanai T, Tew DP, Handy NC. A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP). Chem Phys Lett. 2004;393:51–57.
   Web of Science ®Google Scholar
• Chai JD, Head-Gordon M. Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections. Phys Chem Chem Phys. 2008;10:6615–6620.
   PubMed Web of Science ®Google Scholar
• Adamo C, Barone V. Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The MPW and MPW1PW models. J Chem Phys. 1998;108:664–675.
   Web of Science ®Google Scholar
• Tomasi J, Mennucci B, Cammi R. Quantum mechanical continuum solvation models. Chem Rev. 2005;105:2999–3094.
   PubMed Web of Science ®Google Scholar
• Frisch MJ, Trucks GW, Schlegel HB, et al. Gaussian 09, Gaussian Inc., Wallingford, CT, USA. 2009.
   Google Scholar
• O'boyle NM, Tenderholt AL, Langner KM. Cclib: a library for package-independent computational chemistry algorithms. J Comput Chem. 2008;29:839–845.
   PubMed Web of Science ®Google Scholar
• Arunkumar A, Anbarasan PM. Optoelectronic properties of a simple metal-free organic sensitizer with different spacer groups: quantum chemical assessments. J Electron Mater. 2019;48:1522–1530.
   Web of Science ®Google Scholar
• Arunkumar A, Shanavas S, Acevedo R, et al. Quantum chemical investigation of modified coumarin-based organic efficient sensitizers for optoelectronic applications. Eur Phys J D. 2020;74:1–8.
   Web of Science ®Google Scholar
• Zhang G, Bai Y, Li R, et al. Employ a bisthienothiophene linker to construct an organic chromophore for efficient and stable dye-sensitized solar cells. Energy Environ Sci. 2009;2:92–95.
   Web of Science ®Google Scholar
• Li Y, Li Y, Song P, et al. Screening and design of high-performance indoline-based dyes for DSSCs. RSC Adv. 2017;7:20520–20536.
   Web of Science ®Google Scholar
• Yu P, Zhang F, Li M, et al. Influence of position of auxiliary acceptor in D-A-π-A photosensitizes on photovoltaic performances of dye-sensitized solar cells. J Mater Sci. 2015;50:7333–7342.
   Web of Science ®Google Scholar
• Senthilkumar P, Nithya C, Anbarasan PM. Quantum chemical investigations on the effect of dodecyloxy chromophore in 4-amino stilbene sensitizer for DSSCs. Spectrochim Acta A Mol Biomol Spectrosc. 2014;122:15–21.
   PubMed Web of Science ®Google Scholar
• Peach MJ, Benfield P, Helgaker T, et al. Excitation energies in density functional theory: an evaluation and a diagnostic test. J Chem Phys. 2008;128:044118.
   PubMed Web of Science ®Google Scholar
• Arunkumar A, Anbarasan PM. Highly efficient organic indolocarbazole dye in different acceptor units for optoelectronic applications-a first principle study. Struct Chem. 2018;29:967–976.
   Web of Science ®Google Scholar
• Islam A, Sugihara H, Arakawa H. Molecular design of ruthenium (II) polypyridyl photosensitizers for efficient nanocrystalline TiO2 solar cells. J Photochem Photobiol A. 2003;158:131–138.
   Web of Science ®Google Scholar
• Arunkumar A, Shanavas S, Acevedo R, et al. Computational analysis on D-π-A based perylene organic efficient sensitizer in dye-sensitized solar cells. Opt Quantum Electron. 2020;52:1–3.
   Web of Science ®Google Scholar
• Wu Z, Fan B, Xue F, et al. Organic molecules based on dithienyl-2,1,3-benzothiadiazole as new donor materials for solution-processed organic photovoltaic cells. Sol Energy Mater Sol Cells. 2010;94:2230.
   Web of Science ®Google Scholar
• Janjua MR. How does bridging core modification alter the photovoltaic characteristics of triphenylamine-based hole transport materials? Theoretical understanding and prediction. Chem-A Euro J. 2021;27:4197–4210.
   PubMed Web of Science ®Google Scholar
• Khan MU, Hussain R, Yasir Mehboob M, et al. In silico modeling of new “Y-series”-based near-infrared sensitive non-fullerene acceptors for efficient organic solar cells. ACS Omega. 2020;5:24125–24137.
   PubMed Web of Science ®Google Scholar
• Khan MU, Hussain R, Mehboob MY, et al. First theoretical framework of Z-shaped acceptor materials with fused-chrysene core for high performance organic solar cells. Spectrochim Acta Part A Mol Biomol Spectrosc. 2021;245:118938.
   PubMed Web of Science ®Google Scholar
• Mehboob MY, Hussain R, Khan MU, et al. Quantum chemical design of near-infrared sensitive fused ring electron acceptors containing selenophene as π-bridge for high-performance organic solar cells. J Phys Org Chem. 2021;34:4204.
   Web of Science ®Google Scholar
• Nithya R, Senthilkumar K. Theoretical studies on the quinoidal thiophene based dyes for dye sensitized solar cell and NLO applications. Phys Chem Chem Phys. 2014;16:21496–21505.
   PubMed Web of Science ®Google Scholar
• Karabacak M, Bilgili S, Atac A. Molecular structure, spectroscopic characterization, HOMO and LUMO analysis of 3, 3′-diaminobenzidine with DFT quantum chemical calculations. Spectrochim Acta Part A Mol Biomol Spectrosc. 2015;150:83–93.
   PubMed Web of Science ®Google Scholar