D–π–A manufactured organic dye molecules with different spacers for highly efficient reliable DSSCs via computational analysis

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
• Grätzel M. Dye-sensitized solar cells. J Photochem Photobiol C Photoche Rev. 2003;4:145–153.
   Web of Science ®Google Scholar
• Duncan WR, Prezhdo OV. Theoretical studies of photoinduced electron transfer in dye-sensitized TiO2. Annu Rev Phys Chem. 2007;58:143–184.
   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
• Yella A, Lee HW, Tsao HN, et al. Porphyrin-sensitized solar cells with cobalt (II/III)-based redox electrolyte exceed 12 percent efficiency. Science. 2011;334:629–634.
   PubMed Web of Science ®Google Scholar
• Ramkumar S, Anandan S. Synthesis of bianchored metal free organic dyes for dye sensitized solar cells. Dyes Pigm. 2013;97:397–404.
   Web of Science ®Google Scholar
• Wong BM, Cordaro JG. Coumarin dyes for dye-sensitized solar cells: a long-range-corrected density functional study. J Chem Phys. 2008;129:214703.
   PubMed Web of Science ®Google Scholar
• Wan Z, Jia C, Duan Y, et al. Influence of the antennas in starburst triphenylamine-based organic dye-sensitized solar cells: phenothiazine versus carbazole. RSC Adv. 2012;2:4507–4514.
   Web of Science ®Google Scholar
• Horiuchi T, Miura H, Sumioka K, et al. High efficiency of dye-sensitized solar cells based on metal-free indoline dyes. J Am Chem Soc. 2004;126(39):12218–12219.
   PubMed 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
• Hao Y, Yang X, Cong J, et al. Engineering of highly efficient tetrahydroquinoline sensitizers for dye-sensitized solar cells. Tetrahedron. 2012;68:552–558.
   Web of Science ®Google Scholar
• Jia C, Wan Z, Zhang J, et al. Theoretical study of carbazole-triphenylamine-based dyes for dye-sensitized solar cells. Spectrochim Acta A Mol Biomol Spectrosc. 2012;86:387–391.
   PubMed Web of Science ®Google Scholar
• Hu W, Zhang Z, Shen W, et al. Cyclopentadithiophene bridged organic sensitizers with different auxiliary acceptor for high performance dye-sensitized solar cells. Dyes Pigm. 2017;137:165–173.
   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
• 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
• Arunkumar A, Shanavas S, Acevedo R, et al. Quantum chemical investigation of modified coumarin-based organic efficient sensitizers for optoelectronic applications. Eur Phys J Atom Mol Opt Phys. 2020;74.
   Google Scholar
• Prakasam M, Anbarasan PM. Second order hyperpolarizability of triphenylamine based organic sensitizers: a first principle theoretical study. RSC Adv. 2016;6:75242–75250.
   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
• Jungsuttiwong S, Tarsang R, Sudyoadsuk T, et al. Theoretical study on novel double donor-based dyes used in high efficient dye-sensitized solar cells: the application of TDDFT study to the electron injection process. Org Electron. 2013;14:711–722.
   Web of Science ®Google Scholar
• Laurent AD, Adamo C, Jacquemin D. Dye chemistry with time-dependent density functional theory. Phys Chem Chem Phys. 2014;16:14334–14356.
   PubMed Web of Science ®Google Scholar
• Ding WL, Wang DM, Geng ZY, et al. Density functional theory characterization and verification of high-performance indoline dyes with D-A-π-A architecture for dye-sensitized solar cells. Dyes Pigm. 2013;98:125–135.
   Web of Science ®Google Scholar
• Preat J, Jacquemin D, Perpete EA. Towards new efficient dye-sensitised solar cells. Energy Environ Sci. 2010;3:891–904.
   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
• 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, 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
• Becke AD. A new mixing of Hartree-Fock and local density-functional theories. J Chem Phys. 1993;98:1372–1377.
   Web of Science ®Google Scholar
• Rassolov VA, Ratner MA, Pople JA, et al. 6-31G* basis set for third-row atoms. J Comput Chem. 2001;22(9):976–984.
   Web of Science ®Google Scholar
• Ammasi A, Munusamy AP. 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
• 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
• Perdew JP, Erratum WY. Accurate and simple analytic representation of the electron-gas correlation energy [Phys. Rev. B 1992:45:13244]. Phys Rev B. 2018;98:079904.
   Web of Science ®Google Scholar
• Chai JD, Head-Gordon M. Systematic optimization of long-range corrected hybrid density functionals. J Chem Phys. 2008;128:084106.
   PubMed Web of Science ®Google Scholar
• Cossi M, Rega N, Scalmani G, et al. Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model. J Comput Chem. 2003;24:669–681.
   PubMed Web of Science ®Google Scholar
• Frisch MJ, Trucks GW, Schlegel HB, et al. Gaussian 09, revision A.1. Wallingford, CT: Gaussian; 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
• Bourass M, Fitri A, Benjelloun AT, et al. DFT and TDDFT investigations of new theinopyrazine-based dyes for solar cells: effects of electron donor groups. Der Pharma Chemica. 2013;5:144–153.
   Google Scholar
• Govindarasu R, Subramanian MK, Arunkumar A, et al. Acceptor substituent effect on triphenylamine-based organic dye sensitizers for DSSCs: quantum chemical study. J Iran Chem Soc. 2021;18:1279–1288.
   Web of Science ®Google Scholar
• Jungsuttiwong S, Tarsang R, Sudyoadsuk T, et al. Theoretical study on novel double donor-based dyes used in high efficient dye-sensitized solar cells: the application of TDDFT study to the electron injection process. Org Electron. 2013;14:711–722.
   Web of Science ®Google Scholar
• Ham HW, Kim YS. Theoretical study of indoline dyes for dye-sensitized solar cells. Thin Solid Films. 2010;518:6558–6563.
   Web of Science ®Google Scholar
• Teng C, Yang X, Yang C, et al. Influence of triple bonds as π-spacer units in metal-free organic dyes for dye-sensitized solar cells. J Phys Chem C. 2010;114:11305–11313.
   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 Chemical Phys. 2008;128:044118.
   PubMed Web of Science ®Google Scholar
• Gadisa A, Svensson M, Andersson MR, et al. Correlation between oxidation potential and open-circuit voltage of composite solar cells based on blends of polythiophenes/fullerene derivative. Appl Phys Lett. 2004;84:1609–1611.
   Web of Science ®Google Scholar
• Chen SL, Yang LN, Li ZS. How to design more efficient organic dyes for dye-sensitized solar cells? Adding more sp2-hybridized nitrogen in the triphenylamine donor. J Power Sources. 2013;223:86–93.
   Web of Science ®Google Scholar
• Munusamy AP, Ammasi A, Shajahan S, et al. Quantum chemical investigation on D-π-A-based phenothiazine organic chromophores with spacer and electron acceptor effects for DSSCs. Struct Chem. 2021:32:2199–2207.
   Web of Science ®Google Scholar
• Govindarasu R, Subramanian MK, Ahamad T, et al. First principle investigation of new metal-free organic dye molecular for DSSCs: effects of π-conjugated groups. Mol Simul. 2021:47:659–665.
   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 J Photoch Photobio A. 2003;158:131–138.
   Web of Science ®Google Scholar
• Li M, Kou L, Diao L, et al. Theoretical study of WS-9-based organic sensitizers for unusual Vis/NIR absorption and highly efficient dye-sensitized solar cells. J Phys Chem C. 2015;119:9782–9790.
   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
• Tarsang R, Promarak V, Sudyoadsuk T, et al. Triple bond-modified anthracene sensitizers for dye-sensitized solar cells: a computational study. RSC Adv. 2015;5:38130–38140.
   Web of Science ®Google Scholar
• Chaitanya K, Ju XH, Heron BM. Theoretical study on the light harvesting efficiency of zinc porphyrin sensitizers for DSSCs. RSC Adv. 2014;4:26621–26634.
   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 Eur J. 2021;27:4197–4210.
   PubMed Web of Science ®Google Scholar
• Khan MU, Mehboob MY, Hussain R, et al. Molecular designing of high-performance 3D star-shaped electron acceptors containing a truxene Core for nonfullerene organic solar cells. J Phys Org Chem. 2021;34:e4119.
   Web of Science ®Google Scholar
• Janjua MR. Theoretical understanding and role of guest π-bridges in triphenylamine-based donor materials for high-performance solar cells. Energy Fuels. 2021;35:12451–12460.
   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 A Mol Biomol Spectrosc. 2021;245:118938.
   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 A Mol Biomol Spectrosc. 2015;150:83–93.
   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
• Kavipriya R, Kavitha HP, Karthikeyan B, et al. Molecular structure, spectroscopic (FT-IR, FT-Raman), NBO analysis of N, N′-diphenyl-6-piperidin-1-yl-[1, 3, 5]-triazine-2, 4-diamine. Spectrochim Acta A Mol Biomol Spectrosc. 2015;150:476–487.
   PubMed Web of Science ®Google Scholar
• Anbarasan PM, Arunkumar A, Shkir M. Computational investigations on efficient metal-free organic D-π-A dyes with different spacers for powerful DSSCs applications. Mol Simul. 2021;13: 1–0.
   Google Scholar