Exploring N3 ruthenium dye adsorption onto ZnTiO3 (101) and (110) surfaces for dye sensitized solar cell applications: Full computational study

Materials Today Energy - Tập 13 - Trang 109-118 - 2019
Kacem Cherifi1,2, Ali Cheknane2, Ali Benghia3, Hikmat S. Hilal4, Khadidja Rahmoun1, Boumediène Benyoucef1, Souraya Goumri-Said5
1Unité de Recherche Matériaux et énergies Renouvelables-URMER, Université Abou Bekr Belkaid de Tlemcen, BP 119, 13000, Tlemcen, Algeria
2Laboratoire des Semi-conducteurs et Matériaux Fonctionnels, Université Amar Telidji de Laghouat, Bd des Martyrs BP37G, Laghouat, 03000, Algeria
3Laboratoire de Physique des Matériaux, Université Amar Telidji de Laghouat, Bd des Martyrs BP37G, Laghouat, 03000, Algeria
4SSERL, Chemistry Department, An-Najah National University, Nablus, Palestine
5College of Science, Physics department, Alfaisal University, P.O. Box 50927, Riyadh, 11533, Saudi Arabia

Tài liệu tham khảo

Jiao, 1991, Dye sensitized solar cells principle and new Desi, Int. J. Mol. Sci., 11, 5 O'Regan, 1991, A low-cost, high-efficiency solar-cell based on dye-sensitized colloidal TiO2 films, Nature, 353, 737, 10.1038/353737a0 Gong, 2017, Review on dye-sensitized solar cells (DSSCs): advanced techniques and research trends, Renew. Sustain. Energy Rev., 68, 234, 10.1016/j.rser.2016.09.097 Jasim, 2007, Dye sensitised solar cells-working principles, challenges and opportunities, 171 Mishra, 2009, Metal-free organic dyes for dye-sensitized solar cells: from structure: property relationships to design rules, Angew. Chem. Int. Ed., 48, 2474, 10.1002/anie.200804709 Haque, 2017, Metal oxides as efficient charge transporters in perovskite solar cells, Adv. Energy Mater., 7, 1, 10.1002/aenm.201602803 Ke, 2015, Low temperature solution-processed tin oxide as an alternative electron transporting layer for efficient perovskite solar cells, J. Am. Chem. Soc., 137, 6730, 10.1021/jacs.5b01994 Han, 2015, Retarding charge recombination in perovskite solar cells using ultrathin MgO-coated TiO2 nanoparticulate films, J. Mater. Chem. A, 3, 9160, 10.1039/C4TA03684K Correa Baena, 2015, Highly efficient planar perovskite solar cells through band alignment engineering, Energy Environ. Sci., 8, 2928, 10.1039/C5EE02608C Mohamad, 2016, Designing a molecular device for organic solar cell applications based on Vinazene: IV characterization and efficiency predictions, Sol. Energy, 140, 124, 10.1016/j.solener.2016.10.028 Manseki, 2014, Mg-doped TiO 2 nanorods improving open-circuit voltages of ammonium lead halide perovskite solar cells, RSC Adv., 4, 9652, 10.1039/C3RA47870J Kanoun, 2019, Toward development of high-performance perovskite solar cells based on CH3NH3GeI3 using computational approach, Sol. Energy, 182, 237, 10.1016/j.solener.2019.02.041 Kojima, 2009, Organometal halide perovskites as visible- light sensitizers for photovoltaic cells, J. Am. Chem. Soc., 131, 6050, 10.1021/ja809598r Ilyassov, 2015, Effect of morphology of ZnO nanowire arrays on photovoltaic and electron transport properties of DSSC, IOP Conf. Ser. Mater. Sci. Eng., 81 Xu, 2011, Solution-derived ZnO nanostructures for photoanodes of dye-sensitized solar cells, Energy Environ. Sci., 4, 818, 10.1039/C0EE00448K OKAMOTO, 2014, Perovskite-type SrTiO3, CaTiO3 and BaTiO3 porous film electrodes for dye-sensitized solar cells, J. Ceram. Soc. Jpn., 122, 728, 10.2109/jcersj2.122.728 Yu, 2016, Application of ZnTiO3 in quantum-dot-sensitized solar cells and numerical simulations using first-principles theory, J. Alloy. Compd., 681, 88, 10.1016/j.jallcom.2016.04.224 Lu, 2006, Adsorption, desorption, and sensitization of low-index anatase and rutile surfaces by the ruthenium complex dye N3, J. Electrochem. Soc., 153, E131, 10.1149/1.2205168 Pastore, 2012, 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., 14, 920, 10.1039/C1CP22663K Xu, 2000, The absolute positions of conduction and valence bands of selected semiconductor minerals, Am. Miner., 85, 543, 10.2138/am-2000-0416 Skompska, 2014, Electrodeposition of ZnO nanorod arrays on transparent conducting substrates – a review, Electrochim. Acta, 127, 467, 10.1016/j.electacta.2014.02.049 Znaidi, 2010, Sol-gel-deposited ZnO thin films: a review, Mater. Sci. Eng. B Solid State Mater. Adv. Technol., 174, 18, 10.1016/j.mseb.2010.07.001 Kanoun, 2012, Ferromagnetism carried by highly delocalized hybrid states in Sc-doped ZnO thin films, Appl. Phys. Lett., 100, 222406, 10.1063/1.4721807 Xu, 2011, Multilayer assembly of nanowire arrays for dye-sensitized solar cells, J. Am. Chem. Soc., 133, 8122, 10.1021/ja202135n Payne, 1992, Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and conjugate gradients, Rev. Mod. Phys., 64, 1045, 10.1103/RevModPhys.64.1045 De Angelis, 2011, Absorption spectra and excited state energy levels of the N719 dye on TiO2 in dye-sensitized solar cell models, J. Phys. Chem. C, 115, 8825, 10.1021/jp111949a Delley, 1990, J. Chem. Phys., 92 Chaitanya, 2017, vol. 141 Guo, 2018, The adsorptions of fixed groups −CN, −NH2, −SH, −OH and −COOH of dye molecules on stoichiometric, oxygen vacancy and Pt-doped SnO2(110) surfaces, Appl. Surf. Sci., 428, 851, 10.1016/j.apsusc.2017.09.193 Perdew, 1992, Accurate and simple analytic representation of the electron-gas correlation energy, 45, 244 Cossi, 2001, Time-dependent density functional theory for molecules in liquid solutions, J. Chem. Phys., 115, 4708, 10.1063/1.1394921 Studio, 2001 Appalakondaiah, 2012, Effect of van der Waals interactions on the structural and elastic properties of black phosphorus, Phys. Rev. B Condens. Matter Mater. Phys., 86, 1, 10.1103/PhysRevB.86.035105 Wang, 2003, A stable quasi-solid-state dye-sensitized solar cell with an amphiphilic ruthenium sensitizer and polymer gel electrolyte, Nat. Mater., 2, 402, 10.1038/nmat904 Chen, 2006, A ruthenium complex with superhigh light-harvesting capacity for dye-sensitized solar cells, Angew. Chem., 118, 5954, 10.1002/ange.200601463 Suhaimi, 2015, Materials for enhanced dye-sensitized solar cell performance: electrochemical application, Int. J. Electrochem. Sci., 10, 2859, 10.1016/S1452-3981(23)06503-3 Ihara, 1997, “Enhancement of the absorption coefficient of cis -(NCS) 2 bis(2,2′-bipyridyl-4,4′-dicarboxylate)ruthenium(II) dye in dye-sensitized solar cells by a Silver Island film, J. Phys. Chem. B, 101, 5153, 10.1021/jp963931z Han, 2003, A theoretical study of the UV/visible absorption and emission solvatochromic properties of solvent-sensitive dyes, ChemPhysChem, 4, 1084, 10.1002/cphc.200300801 Zhang, 2018, vol. 149 Benghia, 2016, First principle calculation of physical properties of barium based chalcogenides BaM4S7(M = Ga, Al); A DFT, DFT-D and hybrid functional HSE06 study, Opt. Mater., 54, 269, 10.1016/j.optmat.2016.02.027 Serpone, 2006, Is the band gap of pristine TiO2 narrowed by anion- and cation-doping of titanium dioxide in second-generation photocatalysts?, J. Phys. Chem. B, 110, 24287, 10.1021/jp065659r Li, 2011, 14589 Ruiyu, 2014, Research article adsorption simulation of sulfur oxide on the surface of metal, J. Chem. Pharm. Res., 6, 949 Yang, 2015, First principles study of ruthenium sensitizer adsorption on anatase TiO2 (001) surface, RSC Adv., 5, 60230, 10.1039/C5RA06743J Azpiroz, 2014, DFT/TDDFT study of the adsorption of N3 and N719 dyes on ZnO (101̄0) surfaces, J. Phys. Chem. A, 118, 5885, 10.1021/jp501058x Sun, 2016, An experimental and theoretical investigation of the electronic structures and photoelectrical properties of ethyl red and carminic acid for DSSC application, Materials, 9, 1, 10.3390/ma9100813 Hill, 2016 Li, 2014, What makes hydroxamate a promising anchoring group in dye-sensitized solar cells? Insights from theoretical investigation, J. Phys. Chem. Lett., 5, 3992, 10.1021/jz501973d Yong, 2000 Zhu, 2018, Adsorption orientation effects of porphyrin dyes on the performance of DSSC: comparison of benzoic acid and tropolone anchoring groups binding onto the TiO2 anatase (101) surface, Appl. Surf. Sci., 433, 1137 Zhang, 2018 Sundari, 2017, A DFT and TDDFT study of PCM effect on N3 dye absorption in ethanol solution, J. Phys. Conf. Ser., 812, 1, 10.1088/1742-6596/812/1/012068 Fantacci, 2003, Absorption spectrum and solvatochromism of the [Ru(4,4′-COOH-2,2′-bpy)2(NCS)2] molecular dye by time dependent density functional theory, J. Am. Chem. Soc., 2, 4381, 10.1021/ja0207910