Theoretical study of the effect of π-linkers on triarylamine-based p-type D-π-A sensitiser

References

• Roy JK, Kar S, Leszczynski J. Electronic structure and optical properties of designed photo-efficient indoline-based dye-sensitizers with D-A-pi-A framework. J Phys Chem C. 2019;123:3309–3320. doi: 10.1021/acs.jpcc.8b10708
   Google Scholar
• Demirak K, Can M, Ozsoy C, et al. Synthesis and photovoltaic characterization of triarylamine-substituted quinoxaline push pull dyes to improve the performance of dye-sensitized solar cells. Turk J Chem. 2017;41:309–322. doi: 10.3906/kim-1603-15
   Web of Science ®Google Scholar
• Naik P, Su R, Elmorsy MR, et al. New di-anchoring A-pi-D-pi-A configured organic chromophores for DSSC application: sensitization and co-sensitization studies. Photoch Photobio Sci. 2018;17:302–314. doi: 10.1039/C7PP00351J
   PubMed Web of Science ®Google Scholar
• O’regan B, Grätzel M. A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films. Nature. 1991;353:737–740. doi: 10.1038/353737a0
   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. doi: 10.1038/nchem.1861
   PubMed Web of Science ®Google Scholar
• Kakiage K, Aoyama Y, Yano T, et al. Highly-efficient dye-sensitized solar cells with collaborative sensitization by silyl-anchor and carboxy-anchor dyes. Chem Commun. 2015;51:15894–15897. doi: 10.1039/C5CC06759F
   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. doi: 10.1126/science.1209688
   PubMed Web of Science ®Google Scholar
• Birkel A, Lee YG, Koll D, et al. Highly efficient and stable dye-sensitized solar cells based on SnO2 nanocrystals prepared by microwave-assisted synthesis. Energ. Environ Sci. 2012;5:5392–5400.
   Google Scholar
• Kim DW, Shin SS, Cho IS, et al. Synthesis and photovoltaic property of fine and uniform Zn2SnO4 nanoparticles. Nanoscale. 2012;4:557–562. doi: 10.1039/C1NR11063B
   PubMed Web of Science ®Google Scholar
• Zheng H, Tachibana Y, Kalantar-Zadeh K. Dye-sensitized solar cells based on WO3. Langmuir. 2010;26:19148–19152. doi: 10.1021/la103692y
   PubMed Web of Science ®Google Scholar
• Guo H, Xi X, Yan R, et al. Theoretical study on the effect of different pi-linker on the performance of sensitizer in carbazole-based dyes. J Theor Comput Chem. 2018;17:1850019. doi: 10.1142/S0219633618500190
   Web of Science ®Google Scholar
• Langmar O, Fazio E, Schol P, et al. Controlling interfacial charge transfer and fill factors in CuO-based tandem dye-sensitized solar cells. Angew Chem Int Ed. 2019;58:4056–4060. doi: 10.1002/anie.201812397
   PubMed Web of Science ®Google Scholar
• Chen KJ, Laurent AD, Boucher F, et al. Determining the most promising anchors for CuSCN: ab initio insights towards p-type DSSCs. J Mater Chem A. 2016;4:2217–2227. doi: 10.1039/C5TA10421A
   Web of Science ®Google Scholar
• Ranasinghe CSK, Jayaweera EN, Kumara GRA, et al. Development of dye-sensitized solid-state ZnO/D149/CuSCN solar cell. Int J Nanosci. 2014;13:1440007. doi: 10.1142/S0219581X14400079
   Google Scholar
• Kaya IC, Akin S, Akyildiz H, et al. Highly efficient tandem photoelectrochemical solar cells using coumarin6 dye-sensitized CuCrO2 delafossite oxide as photocathode. Sol Energ. 2018;169:196–205. doi: 10.1016/j.solener.2018.04.057
   Web of Science ®Google Scholar
• Burschka J, Pellet N, Moon SJ, et al. Sequential deposition as a route to high-performance perovskite-sensitized solar cells. Nature. 2013;499:316–320. doi: 10.1038/nature12340
   PubMed Web of Science ®Google Scholar
• Ho P, Thogiti S, Lee YH, et al. Discrete photoelectrodes with dyes having different absorption wavelengths for efficient cobalt-based tandem dye-sensitised solar cells. Sci Rep-UK. 2017;7:2272. doi: 10.1038/s41598-017-02480-y
   PubMed Web of Science ®Google Scholar
• Favereau L, Pellegrin Y, Hirsch L, et al. Engineering processes at the interface of p-semiconductor for enhancing the open circuit voltage in p-type dye-sensitized solar cells. Adv Energ Mater. 2017;7:1601776. doi: 10.1002/aenm.201601776
   Web of Science ®Google Scholar
• Li J, Zhang S, Shao D, et al. Effect of auxiliary group for p-type organic dyes in NiO-based dye-sensitized solar cells: the first principal study. Spectrochim Acta A. 2018;193:192–196. doi: 10.1016/j.saa.2017.12.012
   Web of Science ®Google Scholar
• Weldekirstos HD, Kuo MC, Li SR, et al. New 2,3-diphenylquinoxaline containing organic D-A-pi-A dyes with nickel oxide photocathode prepared by surfactant-mediated synthesis for high performance p-type dye-sensitized solar cells. Dyes Pigm. 2019;163:761–774. doi: 10.1016/j.dyepig.2018.12.042
   Web of Science ®Google Scholar
• Klein YM, Marinakis N, Constable EC, et al. A phosphonic acid anchoring analogue of the sensitizer P1 for p-type dye-sensitized solar cells. Crystals. 2018;8:389. doi: 10.3390/cryst8100389
   Web of Science ®Google Scholar
• Wang J, Liu K, Ma L, et al. Triarylamine: versatile platform for organic, dye-sensitized, and perovskite solar cells. Chem Rev. 2016;116:14675–14725. doi: 10.1021/acs.chemrev.6b00432
   PubMed Web of Science ®Google Scholar
• Zhang T, Guan W, Wei Y, et al. Theoretical design of organic-inorganic hybrids based on hexamolybdate toward high performance dye-sensitized solar cells. Mol Simulat. 2016;42:688–692. doi: 10.1080/08927022.2015.1083099
   Web of Science ®Google Scholar
• Zhang T, Guan W, Yan L, et al. Theoretical studies on POM-based organic-inorganic hybrids containing double D-A1-pi-A2 chains for high-performance p-type, dye-sensitized solar cells (DSSCs). Phys Chem Chem Phys. 2015;17:5459–5465. doi: 10.1039/C4CP04890C
   PubMed Web of Science ®Google Scholar
• Sun LL, Zhang T, Wang J, et al. Exploring the influence of electron donating/withdrawing groups on hexamolybdate-based derivatives for efficient p-type dye-sensitized solar cells (DSSCs). RSC Adv. 2015;5:39821–39827. doi: 10.1039/C5RA05164A
   Web of Science ®Google Scholar
• Chaitanya K, Ju XH, Heron BM. Can elongation of the pi-system in triarylamine derived sensitizers with either benzothiadiazole and/or ortho-fluorophenyl moieties enrich their light harvesting efficiency? – a theoretical study. RSC Adv. 2015;5:3978–3998. doi: 10.1039/C4RA09914A
   Web of Science ®Google Scholar
• Yang Y, Xu L, Li F, et al. Enhanced photovoltaic response by incorporating polyoxometalate into a phthalocyanine-sensitized electrode. J Mater Chem. 2010;20:10835–10840. doi: 10.1039/c0jm01812k
   Web of Science ®Google Scholar
• Yan W, Chaitanya K, Sun ZD, et al. Theoretical study on p-type D-π-A sensitizers with modified π-spacers for dye-sensitized solar cells. J Mol Model. 2018;24:68. doi: 10.1007/s00894-018-3596-9
   PubMed Web of Science ®Google Scholar
• Zhang F, Yu P, Shen W, et al. Effect of ‘push-pull’ sensitizers with modified conjugation bridges on the performance of p-type dye-sensitized solar cells. RSC Adv. 2015;5:64378–64386. doi: 10.1039/C5RA09263A
   Web of Science ®Google Scholar
• Odobel F, Le Pleux L, Pellegrin Y, et al. New photovoltaic devices based on the sensitization of p-type semiconductors: challenges and opportunities. Acc Chem Res. 2010;43:1063–1071. doi: 10.1021/ar900275b
   PubMed Web of Science ®Google Scholar
• Frisch MJ, Trucks GW, Schlegel HB, et al. Gaussian 09 (Revision A.2). Wallingford (CT): Gaussian Inc.; 2009.
   Google Scholar
• Zhao Y, Truhlar DG. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals. Theor Chem Acc. 2008;120:215–241. doi: 10.1007/s00214-007-0310-x
   Web of Science ®Google Scholar
• Okuno K, Shigeta Y, Kishi R, et al. Tuned CAM-B3LYP functional in the time-dependent density functional theory scheme for excitation energies and properties of diarylethene derivatives. J Photoch Photobio A. 2012;235:29–34. doi: 10.1016/j.jphotochem.2012.03.003
   Web of Science ®Google Scholar
• Kirtman B, Bonness S, Ramirez-Solis A, et al. Calculation of electric dipole (hyper)polarizabilities by long-range-correction scheme in density functional theory: a systematic assessment for polydiacetylene and polybutatriene oligomers. J Chem Phys. 2008;128:114108. doi: 10.1063/1.2885051
   PubMed Web of Science ®Google Scholar
• Zhao YY, Liu YJ, Zheng SJ, et al. DFT study of the pentene radical cations: molecular and hyperfine structures. Acta Phys Chim Sin. 2002;18:1081–1086.
   Web of Science ®Google Scholar
• Requena A, Cerón-Carrasco JP, Bastida A, et al. A density functional theory study of the structure and vibrational spectra of beta-carotene, capsanthin, and capsorubin. J Phys Chem A. 2008;112:4815–4825. doi: 10.1021/jp710304u
   PubMed Web of Science ®Google Scholar
• Lynch BJ, Truhlar DG. How well can hybrid density functional methods predict transition state geometries and barrier heights? J Phys Chem A. 2001;105:2936–2941. doi: 10.1021/jp004262z
   Web of Science ®Google Scholar
• Vydrov OA, Scuseria GE. Assessment of a long-range corrected hybrid functional. J Chem Phys. 2006;125:234109. doi: 10.1063/1.2409292
   PubMed Web of Science ®Google Scholar
• Kamiya M, Sekino H, Tsuneda T, et al. Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn-Sham method. J Chem Phys. 2005;122:234111. doi: 10.1063/1.1935514
   PubMed Web of Science ®Google Scholar
• Sun HT, Zhong C, Sun ZR. Recent advances in the optimally ‘tuned’ range-separated density functional theory. Acta Phys-Chim Sin. 2016;32:2197–2208.
   Web of Science ®Google Scholar
• Liu CG, Gao ML, Wu ZJ. Computational study on redox-switchable second-order nonlinear optical properties of ferrocene-tetrathiafulvalene hybrid. RSC Adv. 2014;4:38300–38309. doi: 10.1039/C4RA04548C
   Web of Science ®Google Scholar
• Le QB, Phuong H, Chitumalla RK, et al. Single and double branched organic dyes based on carbazole and red-absorbing cationic indolium for p-type dye-sensitized solar cells: a combined experimental and theoretical investigation. Dyes Pigm. 2018;149:25–36. doi: 10.1016/j.dyepig.2017.09.042
   Web of Science ®Google Scholar
• Sun L, Zhang T, Zhu B, et al. Theoretical design and study on hexamolybdate-based organic-inorganic hybrids with double D-pi-A chains for high performance p-type dye-sensitized solar cells (DSSCs). Dyes Pigm. 2017;137:372–377. doi: 10.1016/j.dyepig.2016.10.035
   Web of Science ®Google Scholar
• Miura T, Kobayashi H, Domen K. Density functional study of formate decomposition on NiO(111) surface. J Phys Chem B. 2001;105:10001–10006. doi: 10.1021/jp0101662
   Google Scholar
• Grätzel M. Recent advances in sensitized mesoscopic solar cells. Acc Chem Res. 2009;42:1788–1798. doi: 10.1021/ar900141y
   PubMed Web of Science ®Google Scholar
• Li HB, Zhang J, Wu Y, et al. Theoretical study and design of triphenylamine-malononitrile-based p-type organic dyes with different π-linkers for dyes-sensitized solar cells. Dyes Pigm. 2014;108:106–114. doi: 10.1016/j.dyepig.2014.04.029
   Web of Science ®Google Scholar