First-principles Calculations for Electronic Structures of Carbon-doped ZnO

被引：0

作者：

Wan, Qixin ^{[1
]}

Liu, Weihua ^{[2
]}

Xiong, Zhihua ^{[1
]}

Li, Dongmei ^{[1
]}

Shao, Bilin ^{[1
]}

机构：

[1] Jiangxi Sci & Technol Normal Univ, Key Lab Optoelect & Commun Jiangxi Prov, Nanchang 330013, Peoples R China

[2] Nanchang Delin Elect Ltd, Nanchang 330013, Jiangxi, Peoples R China

来源：

6TH INTERNATIONAL SYMPOSIUM ON ADVANCED OPTICAL MANUFACTURING AND TESTING TECHNOLOGIES: OPTOELECTRONIC MATERIALS AND DEVICES FOR SENSING, IMAGING, AND SOLAR ENERGY | 2012年 / 8419卷

基金：

中国国家自然科学基金;

关键词：

Carbon; electronic structures; first-principles; ZnO; THIN-FILMS; OPTICAL-PROPERTIES; AG; CRYSTALS; NITROGEN; DOPANT;

D O I：

10.1117/12.975757

中图分类号：

TE [石油、天然气工业]; TK [能源与动力工程];

学科分类号：

0807 ; 0820 ;

摘要：

The first-principles with pseudopotentials method based on the density functional theory was applied to calculate the electronic structure of ZnO doped with carbon. It optimized the wurtzite structure of ZnO when carbon was on the substitutional O site (C-O), the substitutional Zn site (C-Zn) or in the interstitial site (C-i) respectively. The calculated conclusions show that the C-Zn and C-i behave as donor. However, C-O results in acceptor. It is illuminated that C-O is helpful to achieve p-type ZnO.

引用

页数：6

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