Electronic structure and optical properties of Sn-doped ZnO

被引：17

作者：

Qu, Xiurong ^{[1
]}

Iu, Shuchen ^{[1
]}

Bai, Lina ^{[1
]}

Meng, Qingguo ^{[1
]}

Jia, Dechang ^{[2
]}

机构：

[1] Harbin Normal Univ, Sch Phys & Elect Engn, Heilongjiang Key Lab Low Dimens Syst & Mesoscop P, Harbin 150025, Peoples R China

[2] Harbin Inst Technol, Inst Adv Ceram, Harbin 150080, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2012年 / 407卷 / 02期

关键词：

Sn-doped ZnO; First-principles calculation; Electronic structure; Optical property; 1ST-PRINCIPLES; DEFECTS; CRYSTAL;

D O I：

10.1016/j.physb.2011.10.045

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

A deeper understanding on the atomic and electronic structure of ZnO material is crucial for explaining, predicting, and optimizing its properties, and to suggest materials for better performance. In this work, we present our first-principle studies of the energy bands associated with Sn impurity in ZnO using supercell models. We find that, due to Sn doping, the conduction band moves to the low-energy region, and the band gap becomes smaller than that of pure ZnO. In terms of the calculated band structures, we are also able to explain qualitatively the measured optical properties of Sn-doped ZnO powders. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：268 / 270

页数：3

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