References
- De Angelis F. Modeling materials and processes in hybrid/organic photovoltaics: from dye-sensitized to perovskite solar cells. Acc Chem Res. 2014;47:3349–3360. doi:https://doi.org/10.1021/ar500089n.
- De Angelis F, Di Valentin C, Fantacci S, et al. Theoretical studies on anatase and less common TiO2 phases: bulk, surfaces, and nanomaterials. Chem Rev. 2014;114:9708–9753. doi:https://doi.org/10.1021/cr500055q.
- Berardo E, Hu H-S, Shevlin SA, et al. Modeling excited states in TiO2 nanoparticles: On the accuracy of a TD-DFT based description. J Chem Theory Comput. 2014;10:1189–1199. doi:https://doi.org/10.1021/ct4010273.
- De Angelis F, Fantacci S, Gebauer R. Simulating dye-sensitized TiO2 heterointerfaces in explicit solvent: absorption spectra, energy levels, and dye desorption. J Phys Chem Lett. 2011;2:813–817. doi:https://doi.org/10.1021/jz200191u.
- Nunzi F, Agrawal S, Selloni A, et al. Structural and electronic properties of photoexcited TiO2 nanoparticles from first principles. J Chem Theory Comput. 2015;11:635–645. doi:https://doi.org/10.1021/ct500815x.
- Valero R, Morales-García Á, Illas F. Theoretical modeling of electronic excitations of gas-phase and solvated TiO2 nanoclusters and nanoparticles of interest in photocatalysis. J Chem Theory Comput. 2018;14:4391–4404. doi:https://doi.org/10.1021/acs.jctc.8b00651.
- Zhang W, Heng P, Su H, et al. Rational design of high-efficiency organic dyes in dye-sensitized solar cells by multiscale simulations. J Phys Chem C. 2018;122:25219–25228. doi:https://doi.org/10.1021/acs.jpcc.8b08750.
- Labat F, Le Bahers T, Ciofini I, et al. First-principles modeling of dye-sensitized solar cells: challenges and perspectives. Acc Chem Res. 2012;45:1268–1277. doi:https://doi.org/10.1021/ar200327w.
- Monti A, de Ruiter JM, de Groot HJM, et al. A dynamic view of proton-coupled electron transfer in photocatalytic water splitting. J Phys Chem C. 2016;120:23074–23082. doi:https://doi.org/10.1021/acs.jpcc.6b08244.
- Monti S, Pastore M, Li C, et al. Theoretical investigation of adsorption, dynamics, self-aggregation, and spectroscopic properties of the D102 indoline dye on an anatase (101) substrate. J Phys Chem C. 2016;120:2787–2796. doi:https://doi.org/10.1021/acs.jpcc.5b11332.
- Feng J, Jiao Y, Ma W, et al. First principles design of dye molecules with ullazine donor for dye sensitized solar cells. J Phys Chem C. 2013;117:3772–3778. doi:https://doi.org/10.1021/jp310504n.
- Oprea IC, Panait P, Cimpoesu F, et al. Density functional theory (DFT) study of coumarin-based dyes adsorbed on TiO2 nanoclusters — applications to dye-sensitized solar cells. Materials (Basel). 2013;6:2372–2392. doi:https://doi.org/10.3390/ma6062372.
- Luppi E, Urdaneta I, Calatayud M. Photoactivity of molecule–TiO2 clusters with time-dependent density-functional theory. J Phys Chem A. 2016;120:5115–5124. doi:https://doi.org/10.1021/acs.jpca.6b00477.
- Yang Z, Liu C, Li K, et al. Rational design of dithienopicenocarbazole-based dyes and a prediction of their energy-conversion efficiency characteristics for dye-sensitized solar cells. ACS Appl Mater Interfaces. 2018;1:1435–1444. doi:https://doi.org/10.1021/acsaem.7b00154.
- Blazhynska MM, Kyrychenko AV, Stepaniuk DS, et al. Recent advances in theoretical investigation of titanium dioxide nanomaterials. A review. Kharkiv University Bulletin Chemical Series. 2020;34:6–56. doi:https://doi.org/10.26565/2220-637X-2020-34-01.
- Lin C, Liu Y, Shao D, et al. Density functional theory design of double donor dyes and electron transfer on dye/TiO2(101) composite systems for dye-sensitized solar cells. RSC Adv. 2021;11:3071–3078. doi:https://doi.org/10.1039/D0RA08815C.
- Milanese JM, Provorse MR, Alameda E, et al. Convergence of computed aqueous absorption spectra with explicit quantum mechanical solvent. J Chem Theory Comput. 2017;13:2159–2171. doi:https://doi.org/10.1021/acs.jctc.7b00159.
- Zuehlsdorff TJ, Isborn CM. Modeling absorption spectra of molecules in solution. Int J Quantum Chem. 2019;119:e25719), doi:https://doi.org/10.1002/qua.25719.
- García-Iriepa C, Gosset P, Berraud-Pache R, et al. Simulation and analysis of the spectroscopic properties of oxyluciferin and its analogues in water. J Chem Theory Comput. 2018;14:2117–2126. doi:https://doi.org/10.1021/acs.jctc.7b01240.
- Feng S, Li Q-S, Sun P-P, et al. Dynamic characteristics of aggregation effects of organic dyes in dye-sensitized solar cells. ACS Appl Mater Interfaces. 2015;7:22504–22514. doi:https://doi.org/10.1021/acsami.5b06743.
- De Angelis F, Fantacci S, Mosconi E, et al. Absorption spectra and excited state energy levels of the N719 dye on TiO2 in dye-sensitized solar cell models. J Phys Chem C. 2011;115:8825–8831. doi:https://doi.org/10.1021/jp111949a.
- Dette C, Pérez-Osorio MA, Kley CS, et al. Tio2 anatase with a bandgap in the visible region. Nano Lett. 2014;14:6533–6538. doi:https://doi.org/10.1021/nl503131s.
- Mukaddem KT, Chater PA, Devereux LR, et al. Dye-anchoring modes at the dye···TiO2 interface of N3- and N749-sensitized solar cells revealed by glancing-angle pair distribution function analysis. J Phys Chem C. 2020;124:11935–11945. doi:https://doi.org/10.1021/acs.jpcc.0c02314.
- Mosconi E, Selloni A, De Angelis F. Solvent effects on the adsorption geometry and electronic structure of dye-sensitized TiO2: A first-principles investigation. J Phys Chem C. 2012;116:5932–5940. doi:https://doi.org/10.1021/jp209420h.
- Pastore M, De Angelis F. Computational modelling of TiO2 surfaces sensitized by organic dyes with different anchoring groups: adsorption modes, electronic structure and implication for electron injection/recombination. Phys Chem Chem Phys. 2012;14:920–928. doi:https://doi.org/10.1039/C1CP22663K.
- De Angelis F, Fantacci S, Selloni A, et al. First-principles modeling of the adsorption geometry and electronic structure of Ru(II) dyes on extended TiO2 substrates for dye-sensitized solar cell applications. J Phys Chem C. 2010;114:6054–6061. doi:https://doi.org/10.1021/jp911663k.
- 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. doi:https://doi.org/10.1016/j.cplett.2004.06.011.
- Schäfer A, Horn H, Ahlrichs R. Fully optimized contracted Gaussian basis sets for atoms Li to Kr. J Chem Phys. 1992;97:2571–2577. doi:https://doi.org/10.1063/1.463096.
- Frisch MJ, Trucks GW, Schlegel HB, et al. Gaussian 09, revision B.01. Wallingford (CT): Gaussian, Inc.; 2009.
- Matsui M, Akaogi M. Molecular dynamics simulation of the structural and physical properties of the four polymorphs of TiO2. Mol Simul. 1991;6:239–244. doi:https://doi.org/10.1080/08927029108022432.
- Luan B, Huynh T, Zhou R. Simplified TiO2 force fields for studies of its interaction with biomolecules. J Chem Phys. 2015;142:234102), doi:https://doi.org/10.1063/1.4922618.
- Wu X, Hao P, He F, et al. Molecular dynamics simulations of BSA absorptions on pure and formate-contaminated rutile (110) surface. Appl Surf Sci. 2020;533:147574, doi:https://doi.org/10.1016/j.apsusc.2020.147574.
- Hong H, Song SA, Kim SS. Phase transformation of poly (vinylidene fluoride)/TiO2 nanocomposite film prepared by microwave-assisted solvent evaporation: An experimental and molecular dynamics study. Compos Sci Technol. 2020;199:108375, doi:https://doi.org/10.1016/j.compscitech.2020.108375.
- Liu S, Meng X-Y, Perez-Aguilar JM, et al. An in silico study of TiO2 nanoparticles interaction with twenty standard amino acids in aqueous solution. Sci Rep. 2016;6:37761, doi:https://doi.org/10.1038/srep37761.
- Blazhynska MM, Stepaniuk DS, Koverga V, et al. Structure and dynamics of TiO2-anchored D205 dye in ionic liquids and acetonitrile. J Mol Liq. 2021;332:115811, doi:https://doi.org/10.1016/j.molliq.2021.115811.
- Van Der Spoel D, Lindahl E, Hess B, et al. GROMACS: fast, flexible, and free. J Comput Chem. 2005;26:1701–1718. doi:https://doi.org/10.1002/jcc.20291.
- Koverga VA, Korsun OM, Kalugin ON, et al. A new potential model for acetonitrile: insight into the local structure organization. J Mol Liq. 2017;233:251–261. doi:https://doi.org/10.1016/j.molliq.2017.03.025.
- Bussi G, Donadio D, Parrinello M. Canonical sampling through velocity rescaling. J Chem Phys. 2007;126:014101, doi:https://doi.org/10.1063/1.2408420.
- Darden T, York D, Pedersen L. Particle mesh Ewald: An N×log(N) method for Ewald sums in large systems. J Chem Phys. 1993;98:10089–10092. doi:https://doi.org/10.1063/1.464397.
- Abraham MJ, Murtola T, Schulz R, et al. GROMACS: high performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX. 2015;1-2:19–25. doi:https://doi.org/10.1016/j.softx.2015.06.001.
- Humphrey W, Dalke A, Schulten K. VMD: visual molecular dynamics. J Mol Graphics. 1996;14:33–38. doi:https://doi.org/10.1016/0263-7855(96)00018-5.
- Oprea IC, Gîrțu AM. Structure and electronic properties of TiO2 nanoclusters and dye–nanocluster systems appropriate to model hybrid photovoltaic or photocatalytic applications. Nanomaterials. 2019;9:357. doi:https://doi.org/10.3390/nano9030357
- Oprea CI, Panait P, Lungu J, Stamate D, Dumbravă A, Cimpoesu F, Gîrţu MA. DFT study of binding and electron transfer from a metal-free dye with carboxyl, hydroxyl, and sulfonic anchors to a titanium dioxide nanocluster. Int J Photoenergy. 2013;2013:893850. doi:https://doi.org/10.1155/2013/893850
- Smortsova Y, Oher H, Miannay F-A, et al. Solvatochromic effects on a class of indoline derivatives organic photosensitizers: about the influence of hydrogen-bond acceptor and donor abilities parameters. J Mol Liq. 2017;245:76–84. doi:https://doi.org/10.1016/j.molliq.2017.06.052.
- El-Zohry AM. The origin of slow electron injection rates for indoline dyes used in dye-sensitized solar cells. Dyes and Pigments. 2019;160:671–674. doi:https://doi.org/10.1016/j.dyepig.2018.09.002.
- Matsui M, Mizutani T, Manseki K, et al. Effects of alkyl-, polyfluoroalkyl-, and perfluoroalkyl carboxylic acids on the performance of D205 in dye-sensitized solar cells. J Photochem Photobiol A. 2017;348:134–138. doi:https://doi.org/10.1016/j.jphotochem.2017.08.027.
- Le Bahers T, Pauporté T, Scalmani G, et al. A TD-DFT investigation of ground and excited state properties in indoline dyes used for dye-sensitized solar cells. Physical Chemistry Chemical Physics. 2009;11:11276–11284. doi:https://doi.org/10.1039/B914626A.
- Ito S, Miura H, Uchida S, et al. High-conversion-efficiency organic dye-sensitized solar cells with a novel indoline dye. Chem Commun. 2008: 5194–5196. doi:https://doi.org/10.1039/B809093A.
- Kyrychenko A, Albinsson B. Conformer-dependent electronic coupling for long-range triplet energy transfer in donor-bridge-acceptor porphyrin dimers. Chem Phys Lett. 2002;366:291–299. doi:https://doi.org/10.1016/s0009-2614(02)01558-0.
- Pettersson K, Kyrychenko A, Ronnow E, et al. Singlet energy transfer in porphyrin-based donor-bridge-acceptor systems: interaction between bridge length and bridge energy. J Phys Chem A. 2006;110:310–318. doi:https://doi.org/10.1021/jp053819d.
- Pastore M, Mosconi E, De Angelis F, et al. A computational investigation of organic dyes for dye-sensitized solar cells: benchmark, strategies, and open issues. J Phys Chem C. 2010;114:7205–7212. doi:https://doi.org/10.1021/jp100713r.
- Ali A, Rafiq MI, Zhang Z, et al. TD-DFT benchmark for UV-visible spectra of fused-ring electron acceptors using global and range-separated hybrids. Phys Chem Chem Phys. 2020;22:7864–7874. doi:https://doi.org/10.1039/D0CP00060D.
- 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. doi:https://doi.org/10.1016/j.orgel.2012.12.018.
- Ren X-F, Zhang J, Kang G-J. Theoretical studies of electronic structure and photophysical properties of a series of indoline dyes with triphenylamine ligand. J Nanomaterials. 2015;2015:605728.
- Lambert C, Mao Y, Zheng Y, et al. Characterization of high-performance organic dyes for dye-sensitized solar cell: a DFT/TDDFT study. Can J Chem. 2016;94:1109–1118. doi:https://doi.org/10.1139/cjc-2016-0294.
- Fakis M, Hrobárik P, Stathatos E, et al. A time resolved fluorescence and quantum chemical study of the solar cell sensitizer D149. Dyes and Pigments. 2013;96:304–312. doi:https://doi.org/10.1016/j.dyepig.2012.07.025.
- Yang Z, Liu Y, Liu C, et al. TDDFT screening auxiliary withdrawing group and design the novel D-A-π-A organic dyes based on indoline dye for highly efficient dye-sensitized solar cells. Spectrochim Acta A. 2016;167:127–133. doi:https://doi.org/10.1016/j.saa.2016.05.041.
- Akimov AV, Neukirch AJ, Prezhdo OV. Theoretical insights into photoinduced charge transfer and catalysis at oxide interfaces. Chem Rev. 2013;113:4496–4565. doi:https://doi.org/10.1021/cr3004899.
- Duncan WR, Prezhdo OV. Theoretical studies of photoinduced electron transfer in dye-sensitized TiO2. Ann Rev Phys Chem. 2007;58:143–184. doi:https://doi.org/10.1146/annurev.physchem.58.052306.144054.