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First-Principles Study of Electronic Structure and Optical Properties of Ni-Doped Bi 4 O 5 Br 2.
- Source :
- Coatings (2079-6412); Jan2024, Vol. 14 Issue 1, p67, 11p
- Publication Year :
- 2024
-
Abstract
- In this study, we comprehensively explored the electronic structure and optical properties of Ni-doped Bi<subscript>4</subscript>O<subscript>5</subscript>Br<subscript>2</subscript> 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 Bi<subscript>4</subscript>O<subscript>5</subscript>Br<subscript>2</subscript>. The computational results indicated that Ni doping significantly altered the band structure of Bi<subscript>4</subscript>O<subscript>5</subscript>Br<subscript>2</subscript>, leading to a reduction in the band gap width. The band gap for undoped Bi<subscript>4</subscript>O<subscript>5</subscript>Br<subscript>2</subscript> 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 Bi<subscript>4</subscript>O<subscript>5</subscript>Br<subscript>2</subscript>, offering valuable insights for the design and optimization of highly efficient photocatalytic materials. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 20796412
- Volume :
- 14
- Issue :
- 1
- Database :
- Complementary Index
- Journal :
- Coatings (2079-6412)
- Publication Type :
- Academic Journal
- Accession number :
- 175050066
- Full Text :
- https://doi.org/10.3390/coatings14010067