Electronic band structure of ordered vacancy defect chalcopyrite compounds with formula II-III2-VI4 -: art. no. 035201

被引：110

作者：

Jiang, XS ^{[1
]}

Lambrecht, WRL ^{[1
]}

机构：

[1] Case Western Reserve Univ, Dept Phys, Cleveland, OH 44106 USA

来源：

PHYSICAL REVIEW B | 2004年 / 69卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.69.035201

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles local-density-functional calculations are presented for the electronic band structures of the ordered vacancy defect chalcopyrites with formula II-III2-VI4 for II=Zn, Cd, Hg, III=Al, Ga, In, and VI=S, Se, Te. Their relationship with the band structure of their parent chalcopyrite compounds I-III-VI2 with I=Cu, Ag, and their grand parent II-VI compounds is clarified. An empirical correction for the band gaps beyond local-density approximation is introduced and shown to give good agreement for cases where data are available. The chemical trends are discussed.

引用

页数：8

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