V、Nb和Mn掺杂α-Bi2O3的光电性质研究
Study of Photoelectric Properties of V,Nb and Mn Doped α-Bi2O3
于镇 1李海侠 1张善祥 1黄上分 1吴浩伟 1张巍钟1
作者信息
- 1. 桂林理工大学广西高校先进制造与自动化技术重点实验室,桂林 541006;桂林理工大学机械与控制工程学院,桂林 541006
- 折叠
摘要
氧化铋(Bi2O3)作为光催化剂,在废水处理方面拥有良好的发展前景.基于密度泛函理论的第一性原理计算,分析了钒(V)、铌(Nb)以及锰(Mn)掺杂Bi2O3的电子结构和光学性质.根据计算结果,半导体在离子掺杂后其禁带宽度明显缩小,此外在费米能级附近产生新的杂质能级,电子跃迁所需能量减少,导电性增加;光学性质表明掺杂体系吸收边发生红移,增强了可见光的吸收范围,为Bi203在光催化领域的应用提供了理论基础.
Abstract
Bismuth oxide(Bi2O3)as a photocatalyst holds great development prospects in wastewater treatment.In this study,based on the first-principles calculations of density functional theory,the electronic structure and optical properties of Vanadium(V),Niobium(Nb)and Manganese(Mn)doped Bi2O3 were analyzed.According to the calculation results,the band gap width of the semiconductor significantly narrows after ion doping.Additionally,a new impurity level appears near the Fermi level,reducing the energy required for electron transitions and increasing the conductivity.The optical properties show a redshift in the absorption edge of the doped system,which enhances the absorption range of visible light,thus providing a theoretical basis for the application of Bi2O3 in the field of photocatalysis.
关键词
Mn掺杂Bi2O3/电子结构/可见光催化,第一性原理Key words
Mn-doped Bi2O3/Electronic structure/Visible light catalysis/First principle引用本文复制引用
出版年
2024
NETL
NSTL
万方数据