Defect physics of CuGaS<sub>2</sub>

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Persistent URL	http://purl.org/net/epubs/work/52961
Record Status	Checked
Record Id	52961
Title	Defect physics of CuGaS₂
Contributors	CL Bailey (STFC Daresbury Lab.) (Pr.Au.), L Liborio (Imperial College London), G Mallia (Imperial College London), S Tomic (STFC Daresbury Lab.), NM Harrison (STFC Daresbury Lab.)
Abstract	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.
Organisation	CSE , CSE-CMSG , STFC
Keywords	Physics , DFT , Chalcopyrites
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Language	English (EN)

Type	Details	URI(s)	Local file(s)	Year
Journal Article	Phys Rev B 81 (2010): 205214.	doi:10.1103/PhysRevB.81.205214	18_PhysRevB_81_205214_2010.pdf	2010