First-principles study on the effect of high In doping on the conductivity of ZnO

Based on the density functional theory （DFT）, using first-principles plane-wave ultrasoft pseudopotential method, the models of the unit cell of pure ZnO and two highly In-doped supercells of Zn0.9375In0.0625O and Zn0.875In0.125O are constructed, and the geometry optimizations of the three models ar...

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Published inChinese physics B Vol. 22; no. 7; pp. 430 - 434
Main Author 侯清玉 李继军 迎春 赵春旺 赵二俊 张跃
Format Journal Article
LanguageEnglish
Published 01.07.2013
Subjects
Band structure of solids
Density functional theory
Density of states
Doping
Mathematical models
Optimization
Pseudopotentials
Unit cell
Zinc oxide
几何优化
密度泛函理论
导电性
掺杂浓度
氧化锌
第一性原理
能带结构
高掺杂
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ISSN1674-1056
2058-3834
1741-4199
DOI10.1088/1674-1056/22/7/077103

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Summary:Based on the density functional theory （DFT）, using first-principles plane-wave ultrasoft pseudopotential method, the models of the unit cell of pure ZnO and two highly In-doped supercells of Zn0.9375In0.0625O and Zn0.875In0.125O are constructed, and the geometry optimizations of the three models are carried out. The total density of states （DOS） and the band structures （BS） are also calculated. The calculation results show that in the range of high doping concentration, when the doping concentration is hihger than a specific value, the conductivity decreases with the increase of the doping concentration of In in ZnO, which is in consistence with the change trend of the experimental results.
Bibliography:Based on the density functional theory （DFT）, using first-principles plane-wave ultrasoft pseudopotential method, the models of the unit cell of pure ZnO and two highly In-doped supercells of Zn0.9375In0.0625O and Zn0.875In0.125O are constructed, and the geometry optimizations of the three models are carried out. The total density of states （DOS） and the band structures （BS） are also calculated. The calculation results show that in the range of high doping concentration, when the doping concentration is hihger than a specific value, the conductivity decreases with the increase of the doping concentration of In in ZnO, which is in consistence with the change trend of the experimental results.
wurtzite ZnO;high In doping;conductivity;first principles
Hou Qing-Yu, Li Ji-Jun, Ying Chun, Zhao Chun-Wang, Zhao Er-Jun,Zhang Yue a） School of Science, Inner Mongolia University of Technology, Hohhot 010051, China b） School of Material Science and Engineering, Beijing University of Aeronautics and Astronautics, Beijing 100083, China
11-5639/O4
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1674-1056
2058-3834
1741-4199
DOI:10.1088/1674-1056/22/7/077103