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

doi:10.1088/1674-1056/22/7/077103

Abstract 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 Zn_0.9375In_0.0625O and Zn_0.875In_0.125O 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.

Keywords: wurtzite ZnO high In doping conductivity first principles

Received: 26 July 2012
Revised: 02 March 2013
Accepted manuscript online:

PACS:	71.15.-m	(Methods of electronic structure calculations)
	74.20.Pq	(Electronic structure calculations)
	72.15.-v	(Electronic conduction in metals and alloys)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 51261017 and 21261013), the Ministry of Education "Spring Sunshine" Plan Funding, China, the Natural Science Foundation of Inner Mongolia Autonomous Region, China (Grant No. 2011BS0104), and the College Science Research Project of Inner Mongolia Autonomous Region, China (Grant Nos. NJZY12068 and NJZZ13099).

Corresponding Authors: Hou Qing-Yu, Li Ji-Jun
E-mail: by0501119@126.com; lijjtom@yahoo.com.cn

Cite this article:

Hou Qing-Yu (侯清玉), Li Ji-Jun (李继军), Ying Chun (迎春), Zhao Chun-Wang (赵春旺), Zhao Er-Jun (赵二俊), Zhang Yue (张跃) First-principles study on the effect of high In doping on the conductivity of ZnO 2013 Chin. Phys. B 22 077103

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

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