Difficulty of long-standing n-type conductivity in equilibrium and non-equilibrium γ-CuCl: A first-principles study

被引：5

作者：

Huang, Dan ^{[1
,4
]}

Xu, Jin-Peng ^{[1
]}

Jiang, Jing-Wen ^{[1
]}

Zhao, Yu-Jun ^{[2
,3
]}

Peng, Biao-Lin ^{[1
]}

Zhou, Wen-Zheng ^{[1
,4
]}

Guo, Jin ^{[1
,4
]}

机构：

[1] Guangxi Univ, Guangxi Novel Battery Mat Res Ctr Engn Technol, Guangxi Coll & Univ Key Lab Novel Energy Mat, Guangxi Key Lab Relativist Astrophys,Sch Phys Sci, Nanning 530004, Peoples R China

[2] South China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China

[3] South China Univ Technol, State Key Lab Luminescent Mat & Devices, Guangzhou 510640, Guangdong, Peoples R China

[4] Guilin Univ Elect Technol, Guangxi Collaborat Innovat Ctr Struct & Property, Sch Mat Sci & Engn, Guilin, Peoples R China

来源：

PHYSICS LETTERS A | 2017年 / 381卷 / 33期

基金：

中国国家自然科学基金;

关键词：

Doping asymmetry; gamma-CuCl; Defect formation energy; Defect diffusion barrier; Band edge position; ELECTRICAL-PROPERTIES; DOPING ASYMMETRY; THIN-FILMS; FABRICATION; SI; DIFFUSION; POINTS; IMPACT; GROWTH; WAVE;

D O I：

10.1016/j.physleta.2017.06.020

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Doping asymmetry is a pervasive issue in wide band gap semiconductors. We demonstrated that gamma-CuCl is one of them with an intrinsic p-type semiconductor by first-principles calculations. The valence band maximum of gamma-CuCl is dominated by the antibonding state of Cu-3d and Cl-3p, resulting in a high energy position. We further find that Cu vacancy has a relatively low diffusion barrier in addition to its low formation energy, implying that the long-standing n-type conductivity is hard to realize in gamma-CuCl even with non-equilibrium approaches. (C) 2017 Published by Elsevier B.V.

引用

页码：2743 / 2747

页数：5

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