1. First-Principles Study of Electronic Structure and Optical Properties of Ni-Doped Bi 4 O 5 Br 2.
- Author
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Sheng, Hong, Zhang, Xin, Xin, Shiheng, Shi, Hui, Liu, Gaihui, Wu, Qiao, Xue, Suqin, Wang, Xiaoyang, Shao, Tingting, Liu, Yang, Zhang, Fuchun, and Liu, Xinghui
- Subjects
ELECTRONIC band structure ,OPTICAL properties ,BAND gaps ,ELECTRONIC structure ,LIGHT absorption ,CHEMICAL bonds ,NICKEL-aluminum alloys - Abstract
In this study, we comprehensively explored the electronic structure and optical properties of Ni-doped Bi
4 O5 Br2 through first-principles computational calculations. By calculating its electronic structure and band characteristics, we investigated the impact of Ni doping on the photocatalytic performance of Bi4 O5 Br2 . The computational results indicated that Ni doping significantly altered the band structure of Bi4 O5 Br2 , leading to a reduction in the band gap width. The band gap for undoped Bi4 O5 Br2 was 2.151 eV, whereas the Ni-doped system exhibited a smaller band gap, directly indicating its enhanced visible light absorption capacity and facilitating the effective separation of photo-generated electron–hole pairs. Through analysis of 2D charge density maps, we observed changes in chemical bonding induced by Ni doping. The shortening of Ni-O bonds suggested increased bond strength, consistent with the observed reduction in cell volume. These findings provide a theoretical foundation for understanding the mechanisms behind the enhanced photocatalytic hydrogen production performance in Ni-doped Bi4 O5 Br2 , offering valuable insights for the design and optimization of highly efficient photocatalytic materials. [ABSTRACT FROM AUTHOR]- Published
- 2024
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