Effects of solvents and substituents on the adsorptive and photovoltaic properties of porphyrins for dye-sensitized solar cell application: a theoretical consideration

被引:0
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作者
Kayode Sanusi
Odunayo C. Atewolara-Odule
Nurudeen O. Sanyaolu
Adeola A. Ibikunle
Phindile B. Khoza
Nafisat O. Fatomi
Similoluwa A. Fasanya
Hope E. Abuka
Esther O. Jesugbile
Yusuf Yilmaz
Ümit Ceylan
机构
[1] Obafemi Awolowo University,Department of Chemistry
[2] Olabisi Onabanjo University,Department of Chemical Sciences
[3] University of Kwazulu Natal,School of Chemistry and Physics
[4] Gaziantep University,NT Vocational School
[5] Vocational High School Health Services,Department of Medical Services and Techniques
[6] Giresun University,undefined
来源
Structural Chemistry | 2023年 / 34卷
关键词
Semiconductor; Titanium (IV) oxide; Nanofilms; Porphyrins; Photosensitizers;
D O I
暂无
中图分类号
学科分类号
摘要
The adsorptive properties onto TiO2 film, and the solubility behaviors of eighteen porphyrin derivatives in acetonitrile (AcCN), dichloromethane (DCM), dimethyl sulphoxide (DMSO), and ethanol (EtOH) have been predicted using thermodynamic data obtained from density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. The computed photovoltaic (PV) properties were found to be enhanced with -CO2H group as the substituent of the parent porphyrin, and AcCN or DCM as solvent. The adsorption properties of the porphyrins on the TiO2 surface as predicted, were just about 22% similar to the computed solubility properties in the selected solvents. The poor correlation observed between the two parameters is a result of the porphyrin-solvent-TiO2 interaction which is present for adsorption, but absent for solubility. The described method could be employed for the design of efficient porphyrin-solvent systems for DSSC application.
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页码:891 / 904
页数:13
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