The electronic and optical properties of the Fe,Co,Ni and Cu doped ZnO monolayer photocatalyst

被引：19

作者：

Chai, Cuiyuan ^{[1
]}

Liu, Hong ^{[1
]}

Yu, Weiwei ^{[2
]}

机构：

[1] HuaiNan Union Univ, Huainan 232038, Anhui, Peoples R China

[2] Best Justicial Testing Technol Co Ltd, Qingdao 266426, Shandong, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2021年 / 778卷

关键词：

Band structures; Density functional theory; Band gap; ZnO; Optical properties; Strain; MAGNETIC-PROPERTIES; ELASTIC PROPERTIES; HETEROSTRUCTURES; STRENGTH; ELEMENTS; GAS;

D O I：

10.1016/j.cplett.2021.138765

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 structural, electronic, and optical properties of optimized Fe, Co, Ni and Cu doped ZnO monolayer in a twodimensional honeycomb structure are analyzed based on the density functional theory. The stability is testified by analysis of phonon dispersion curves. The variations of electronic and optical properties of Fe, Co, Ni and Cu doped ZnO monolayer under in-plane and out-of-plane strain effect are also investigated. The results show that tunable band structures and optical properties of Fe, Co, Ni and Cu doped ZnO monolayer, such as indirect-direct band gap transition, shrink and enlargement of band gaps can be achieved by applying strain, which indicates a possible new route for tailoring the electronic properties of ultrathin nanofilms through strain engineering.

引用

页数：4

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