Effect of La doping on the electronic structure and optical properties of ZnO

被引：67

作者：

Deng, S. H.

Duan, M. Y.

Xu, M. ^{[1
,2
,3
]}

He, L.

机构：

[1] Sichuan Normal Univ, Sch Phys & Elect Engn, Inst Solid State Phys, Lab Low Dimens Struct Phys, Chengdu 610068, Sichuan Prov, Peoples R China

[2] SW Univ Nationalities, Key Lab Informat Mat Sichuan Prov, Chengdu 610041, Peoples R China

[3] SW Univ Nationalities, Sch Elect & Informat Engn, Chengdu 610041, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2011年 / 406卷 / 11期

关键词：

First-principles; La-doped ZnO; Electronic structure; Optical properties; THIN-FILMS; 1ST-PRINCIPLES;

D O I：

10.1016/j.physb.2011.03.067

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The electronic structure and optical properties of ZnO doped with La have been investigated using density functional theory based on first-principles ultrasoft pseudopotential method. The calculated results show that the La doping increases the bandgap of ZnO, in agreement with the experimental results; while the Fermi level shifts into the conduction band, revealing the so-called Burstein-Moss effect. In comparison to pure ZnO, a new peak appears in the imaginary part of dielectric function in the system doped with La and the optical absorption edge has been obviously changed. Moreover, the covalent property of Zn1-xLaxO is found to weaken with the increase of La concentration. (C) 2011 Published by Elsevier B.V.

引用

页码：2314 / 2318

页数：5

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