The electronic and optical properties of Ni-doped Bi4O5I2: First-principles calculations

被引：9

作者：

Xue, Suqin ^{[1
]}

Wang, Jianrong ^{[2
]}

Wu, Qiao ^{[1
]}

Zhang, Lei ^{[1
]}

Dai, Rong ^{[1
]}

Tian, Bonian ^{[1
]}

Wang, Wei ^{[1
]}

Zhang, Weibin ^{[2
]}

Zhang, Fuchun ^{[1
]}

机构：

[1] Yanan Univ, Yanan 716000, Peoples R China

[2] Yangtze Univ, Sch Phys & Optoelect Engn, Jingzhou 434023, Peoples R China

来源：

RESULTS IN PHYSICS | 2020年 / 19卷

基金：

中国国家自然科学基金;

关键词：

Density functional theory; Electronic property; Optical property; Ni-doped; Bi4O5I2; FACILE SYNTHESIS; METHYL-ORANGE; DEGRADATION; NANOTUBES; PLANE;

D O I：

10.1016/j.rinp.2020.103596

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic and optical properties of Ni-doped Bi4O5I2 systems were investigated via first-principle calculations. For the pristine Bi4O5I2, the band gap was calculated to be 2.17 eV, which was close to the experimental report. When the concentration of Ni increased, the band gap obviously decreased, which was ascribed to the introduction of Ni 3d doping states in the forbidden band gap. Based on the dielectric function analysis, the variations of the optical properties mainly took place in the visible light range, and the additional peak in the visible light range originated from the electron transition between the Ni 3d and Bi 6p states. Accordingly, the light absorption in the visible light range obviously increased, which was favorable for photocatalytic applications.

引用

页数：6

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