Effects of chalcogen substitution on electronic properties and chemical bondings of delafossite CuAlO2

被引：12
作者：
Liu, Qi-Jun [1 ,2 ]
Zhang, Ning-Chao [1 ,2 ]
Liu, Fu-Sheng [1 ,2 ]
Liu, Zheng-Tang [3 ]
机构：
[1] Southwest Jiaotong Univ, Sch Phys Sci & Technol, Minist Educ China, Key Lab Adv Technol Mat, Chengdu 610031, Peoples R China
[2] Southwest Jiaotong Univ, Bond & Band Engn Grp, Sichuan Prov Key Lab Univ High Pressure Sci & Tec, Chengdu 610031, Sichuan, Peoples R China
[3] Northwestern Polytech Univ, Sch Mat Sci & Engn, State Key Lab Solidificat Proc, Xian 710072, Shaanxi, Peoples R China
来源：
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2014年 / 251卷 / 08期
基金：
中国国家自然科学基金;
关键词：
bandgap; computational physics; CuAlO2; density functional theory; p-type conductivity; HOLE-DOPED DELAFOSSITE; 1ST PRINCIPLES; TRANSPARENT; CONDUCTIVITY; FILMS; BAND;
D O I：
10.1002/pssb.201451134
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Due to its p-type conductivity, CuAlO2 has been widely studied. However, the conductivity of p-type CuAlO2 is much lower than that of n-type, which limits its applications. We used the generalized gradient approximation and hybrid functional B3LYP to study the effects of chalcogen substitution on the electronic properties and chemical bondings of delafossite CuAlO2. The calculated results show that the doping of chalcogen (S, Se, and Te) substituting for O is thermodynamically stable. The calculated volumes, bandgaps, and valence-band widths of dopants have been detailedly discussed, indicating that the volumes and valence-band widths are increased, but the bandgaps are decreased. The density of states and charge-density distribution ranges have been analyzed, suggesting that chalcogen substitution is a good way to design new p-type Cu-based TCOs. (C) 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
引用
收藏
页码：1630 / 1634
页数：5
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