N-Mg dual-acceptor co-doping in CuCrO2 studied by first-principles calculations

被引：10

作者：

Xu, Ying ^{[1
]}

Nie, Guo-Zheng ^{[1
]}

Zou, Daifeng ^{[1
,2
]}

Tang, Jing-Wu ^{[1
]}

Ao, Zhimin ^{[3
]}

机构：

[1] Hunan Univ Sci & Technol, Sch Phys, Xiangtan 411201, Peoples R China

[2] Chinese Acad Sci, Shenzhen Inst Adv Technol, Shenzhen Key Lab Nanobiomech, Shenzhen 518055, Peoples R China

[3] Guangdong Univ Technol, Sch Environm Sci & Engn, Inst Environm Hlth & Pollut Control, Guangzhou 510006, Guangdong, Peoples R China

来源：

PHYSICS LETTERS A | 2016年 / 380卷 / 45期

基金：

中国国家自然科学基金;

关键词：

Transparent conductive oxides; The first-principles calculations; p-type conductivity; GENERALIZED GRADIENT APPROXIMATION; P-TYPE CONDUCTIVITY; THIN-FILMS; ELECTRICAL-CONDUCTION; DELAFOSSITE STRUCTURE; OXIDE; DEPOSITION; ZNO; DEFECTS;

D O I：

10.1016/j.physleta.2016.08.029

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

In this paper, N-Mg dual-acceptor co-doping in CuCrO2 is investigated by first-principles calculations. The electronic structure and formation energies of Mg substituting Cr-site, N substituting O-site, and co-doping of both Mg on Cr-site and N on O-site in CuCrO2 are calculated. It is found that the structure with N and Mg codoped at the nearest sites has the lowest energy due to a modest attractive interaction between the two dopants. Compared with single N or Mg doped CuCrO2, the N-Mg codoped CuCrO2 has a lower formation energy and shallower transition level. In addition, the total density of states (DOS) analysis shows that more hole states appear above the Fermi level and higher DOS for N-Mg co-doping is obtained in the N-Mg codoped CuCrO2, which is good to enhance the p-type conductivity in CuCrO2. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：3861 / 3865

页数：5

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