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Intrinsic point defects in CuInSe_{2} and CuGaSe_{2} as seen via screened-exchange hybrid density functional theory

Pohl, Johan and Albe, Karsten (2013):
Intrinsic point defects in CuInSe_{2} and CuGaSe_{2} as seen via screened-exchange hybrid density functional theory.
In: Physical Review B, American Physical Society, pp. 245203-(16), 87, (24), ISSN 1098-0121,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.87.245203],
[Article]

Abstract

A fully self-contained study of the thermodynamic and electronic properties of intrinsic point defects in the solar absorber materials CuInSe2 and CuGaSe2 based on screened-exchange hybrid density functional theory is presented. The results are partly at odds with data obtained within local density functional theory in former studies. GaCu electron traps as well as CuIn and CuGa hole traps are found to be the dominant intrinsic recombination centers. In contrast to the accepted view, complex formation of antisites with copper vacancies is not decisive for explaining the favorable properties of CuInSe2, since InCu is already a shallow defect by itself. The localization of holes is observed on CuIn and CuGa as well as on VIn and VGa when supercells of 216 atoms are used. Furthermore, the results raise doubts about the relevance of selenium vacancies and DX centers for experimentally observed metastabilities. Finally, a guide to the optimal preparation conditions in terms of the point defect physics of CuInSe2 and CuGaSe2 for their application as solar cell absorbers is provided.

Item Type: Article
Erschienen: 2013
Creators: Pohl, Johan and Albe, Karsten
Title: Intrinsic point defects in CuInSe_{2} and CuGaSe_{2} as seen via screened-exchange hybrid density functional theory
Language: English
Abstract:

A fully self-contained study of the thermodynamic and electronic properties of intrinsic point defects in the solar absorber materials CuInSe2 and CuGaSe2 based on screened-exchange hybrid density functional theory is presented. The results are partly at odds with data obtained within local density functional theory in former studies. GaCu electron traps as well as CuIn and CuGa hole traps are found to be the dominant intrinsic recombination centers. In contrast to the accepted view, complex formation of antisites with copper vacancies is not decisive for explaining the favorable properties of CuInSe2, since InCu is already a shallow defect by itself. The localization of holes is observed on CuIn and CuGa as well as on VIn and VGa when supercells of 216 atoms are used. Furthermore, the results raise doubts about the relevance of selenium vacancies and DX centers for experimentally observed metastabilities. Finally, a guide to the optimal preparation conditions in terms of the point defect physics of CuInSe2 and CuGaSe2 for their application as solar cell absorbers is provided.

Journal or Publication Title: Physical Review B
Volume: 87
Number: 24
Publisher: American Physical Society
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 17 Feb 2014 11:24
Official URL: http://dx.doi.org/10.1103/PhysRevB.87.245203
Identification Number: doi:10.1103/PhysRevB.87.245203
Funders: We thank BMBFfor funding within the GRACIS project and the Jülich supercomputing center for generous grants of computer time.
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