Defect physics of CuGaS2

被引：57
|
作者：
Bailey, Christine L. [1 ]
Liborio, Leandro [2 ]
Mallia, Giuseppe [2 ]
Tomic, Stanko [1 ]
Harrison, Nicholas M. [1 ,2 ]
机构：
[1] STFC Daresbury Lab, Computat Sci & Engn Dept, Warrington WA4 4AD, Cheshire, England
[2] Univ London Imperial Coll Sci Technol & Med, Dept Chem, Thomas Young Ctr, London SW7 2AZ, England
来源：
PHYSICAL REVIEW B | 2010年 / 81卷 / 20期
基金：
英国工程与自然科学研究理事会;
关键词：
HARTREE-FOCK; CUINSE2; EFFICIENCY; GAPS;
D O I：
10.1103/PhysRevB.81.205214
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Hybrid density-functional theory has been used to study phase stability and defect formation in the CuGaS2 chalcopyrite. The equilibrium population of intrinsic defects is predicted and it is shown that the material is intrinsically p-type doped. Extrinsic defects consisting of elements from group II, group IV, and group VII of the periodic table are studied. It is predicted that n-type doping of CuGaS2 is not possible through the addition of these extrinsic defects. The stability of the ordered defect compounds CuGa3S5 and CuGa5S8 is also investigated. These compounds are shown to be stable only in a very narrow region of phase space.
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页数：8
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