First-Principles Investigations on Photoelectric Properties of ZnO Modified by Al/Ni Atoms

被引：1

作者：

Li, Xinghua ^{[1
]}

Luo, Laizhen ^{[1
]}

Men, Guizhi ^{[1
]}

机构：

[1] Harbin Univ Sci & Technol, Coll Sci, Harbin 150080, Peoples R China

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2022年 / 96卷 / 10期

关键词：

Al/Ni-doped bulk phase ZnO; electronic structure; optical property; first-principles; ELECTRONIC-STRUCTURE; OPTICAL-PROPERTIES;

D O I：

10.1134/S0036024422100156

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The electronic and optical properties of Al/Ni-doped bulk phase ZnO are elaborately investigated by the first-principles study. The Zn15-x NixAlO shows excellent tuning of electronic and optical properties. The band gaps of ZnO, Zn15AlO, Zn14NiAlO, Zn13Ni2AlO are 3.37, 3.15, 1.84, and 0.94 eV. All doped ZnO systems show different degrees of decline. What's more, the absorption peaks of doped ZnO become weak, and the optical absorption edge of Zn15-x NixAlO (x > 0) exhibits a clear red-shift to a lower energy region. As for the energy loss function, the peaks are much lower after the doping, indicating that the doping of impurity atoms reduces the excitation energy of the plasma. The calculated theoretical investigation will provide a basic foundation for the future experimental investigation on the Zn15-x NixAlO, being a potential candidate for the future generation optical devices.

引用

页码：2284 / 2289

页数：6

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