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Effects of coverage, water, and defects on Catechol/TiO2 interface.

Effects of coverage, water, and defects on Catechol/TiO2 interface.

Authors :
Wei, Min
Jin, Fan
Liang, Chenggong
Zhang, Lijuan
Qiao, Shizhu
Ma, Yuchen
Source :
Chinese Journal of Chemical Physics (1674-0068); Dec2022, Vol. 35 Issue 6, p935-944, 10p
Publication Year :
2022

Abstract

Catechol adsorbed on TiO<subscript>2</subscript> is one of the simplest models to explore the relevant properties of dye-sensitized solar cells. However, the effects of water and defects on the electronic levels and the excitonic properties of the catechol/TiO<subscript>2</subscript> interface have been rarely explored. Here, we investigate four catechol/TiO<subscript>2</subscript> interfaces aiming to study the influence of coverage, water, and defects on the electronic levels and the excitonic properties of the catechol/TiO<subscript>2</subscript> interface through the first-principles many-body Green's function theory. We find that the adsorption of catechol on the rutile (110) surface increases the energies of both the TiO<subscript>2</subscript> valence band maximum and conduction band minimum by approximately 0.7 eV. The increasing coverage and the presence of water can reduce the optical absorption of charge-transfer excitons with maximum oscillator strength. Regarding the reduced hydroxylated TiO<subscript>2</subscript> substrate, the conduction band minimum decreases greatly, resulting in a sub-bandgap of 2.51 eV. The exciton distributions in the four investigated interfaces can spread across several unit cells, especially for the hydroxylated TiO<subscript>2</subscript> substrate. Although the hydroxylated TiO<subscript>2</subscript> substrate leads to a lower open-circuit voltage, it may increase the separation between photogenerated electrons and holes and may therefore be beneficial for improving the photovoltaic efficiency by controlling its concentration. Our results may provide guidance for the design of highly efficient solar cells in future. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
16740068
Volume :
35
Issue :
6
Database :
Complementary Index
Journal :
Chinese Journal of Chemical Physics (1674-0068)
Publication Type :
Academic Journal
Accession number :
161346565
Full Text :
https://doi.org/10.1063/1674-0068/cjcp2202030