Effect of Vacancy Defects on the Electronic Structure and Optical Properties of Bi4O5Br2: First-Principles Calculations DOI Open Access

Baorui Huang,

Yao‐Peng Liu, Yanni Zhang

et al.

Coatings, Journal Year: 2024, Volume and Issue: 14(11), P. 1361 - 1361

Published: Oct. 25, 2024

First-principles calculations based on density functional theory are employed to investigate the impact of vacancy defects optoelectronic properties Bi4O5Br2. The results indicate that induce minimal lattice distortion in Bi4O5Br2 without compromising its structural stability. Oxygen or bromine vacancies more likely occur than bismuth vacancies. introduction a leads n-type semiconductor behavior system, while creation an oxygen reduces bandgap and enhances light absorption capacity. with three coordinated exhibits higher effective electron–hole pair mass ratio, which is advantageous for efficient separation pairs. enhanced reflection coefficients visible-light region compared other systems, indicating significantly promote separation. This research provides new theoretical insights understanding optimizing performance photocatalysts

Language: Английский

First-principles study of the effect of Bi content on the photocatalytic performance of bismuth bromide oxide-based catalysts DOI
Jing Zhang, Yang Liu,

Shiheng Xin

et al.

Physical Chemistry Chemical Physics, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

A comprehensive analysis of Bi x O y Br z has been carried out using first-principles density-functional theory (DFT) to explore the electronic structure, energy band and essential properties related its photocatalytic performance.

Language: Английский

Citations

0
Effect of Vacancy Defects on the Electronic Structure and Optical Properties of Bi4O5Br2: First-Principles Calculations DOI Open Access

Baorui Huang,

Yao‐Peng Liu, Yanni Zhang

et al.

Coatings, Journal Year: 2024, Volume and Issue: 14(11), P. 1361 - 1361

Published: Oct. 25, 2024

First-principles calculations based on density functional theory are employed to investigate the impact of vacancy defects optoelectronic properties Bi4O5Br2. The results indicate that induce minimal lattice distortion in Bi4O5Br2 without compromising its structural stability. Oxygen or bromine vacancies more likely occur than bismuth vacancies. introduction a leads n-type semiconductor behavior system, while creation an oxygen reduces bandgap and enhances light absorption capacity. with three coordinated exhibits higher effective electron–hole pair mass ratio, which is advantageous for efficient separation pairs. enhanced reflection coefficients visible-light region compared other systems, indicating significantly promote separation. This research provides new theoretical insights understanding optimizing performance photocatalysts

Language: Английский

Citations

1