Enhancing the photoelectrochemical activity of monoclinic BiVO4 by discretizing oxygen vacancies: insights from DFT calculations

被引:1
作者
Li, Shuyi [1 ]
Yan, Xiaodan [1 ]
He, Jinlu [1 ]
机构
[1] Inner Mongolia Univ, Coll Chem & Chem Engn, Hohhot 010021, Peoples R China
基金
中国国家自然科学基金;
关键词
MOLECULAR-DYNAMICS; DEFECTS; APPROXIMATION; PHOTOANODES; PERFORMANCE;
D O I
10.1039/d3cp02066e
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Monoclinic bismuth vanadate (BiVO4) has emerged as an excellent optically active photoanode material due to its unique physical and chemical properties. Experiments reported that the low concentration of oxygen vacancies enhances the photoelectrochemical (PEC) activity of BiVO4, but the high concentration of oxygen vacancies decreases the charge carrier lifetime. Using time-domain density functional theory and molecular dynamics, we have demonstrated that the distribution of oxygen vacancies has strong effects on the static electronic structure and nonadiabatic (NA) coupling of the BiVO4 photoanode. The localized oxygen vacancies create charge recombination centers within the band gap and enhance the NA coupling between the VBM and the CBM, resulting in fast charge and energy losses. By contrast, the discrete oxygen vacancies can eliminate the charge recombination centers and decrease the NA coupling between the VBM and the CBM, enhancing the PEC activity of monoclinic BiVO4. Our study suggests that the PEC performance of a photoanode can be improved by changing the distribution of oxygen vacancies.
引用
收藏
页码:18866 / 18873
页数:8
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