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Formation, migration, and clustering of point defects in CuInSe2from first principles - Zurich Open Repository and Archive


Oikkonen, L E; Ganchenkova, M G; Seitsonen, A P; Nieminen, R M (2014). Formation, migration, and clustering of point defects in CuInSe2from first principles. Journal of Physics: Condensed Matter, 26(34):345501.

Abstract

The electronic properties of high-efficiency CuInSe2 (CIS)-based solar cells are affected by the microstructural features of the absorber layer, such as point defect types and their distribution. Recently, there has been controversy over whether some of the typical point defects in CIS—VCu, VSe, InCu, CuIn—can form stable complexes in the material. In this work, we demonstrate that the presence of defect complexes during device operational time can be justified by taking into account the thermodynamic and kinetic driving forces acting behind defect microstructure formation. Our conclusions are backed up by thorough state-of-the-art calculations of defect interaction potentials as well as the activation barriers surrounding the complexes. Defect complexes such as InCu−2VCu, InCu−CuIn, and VSe−VCu are shown to be stable against thermal dissociation at device operating temperatures, but can anneal out within tens of minutes at temperatures higher than 150–200 °C (VCu-related complexes) or 400 °C (antisite pair). Our results suggest that the presence of these complexes can be controlled via growth temperatures, which provides a mechanism for tuning the electronic activity of defects and the device altogether.

Abstract

The electronic properties of high-efficiency CuInSe2 (CIS)-based solar cells are affected by the microstructural features of the absorber layer, such as point defect types and their distribution. Recently, there has been controversy over whether some of the typical point defects in CIS—VCu, VSe, InCu, CuIn—can form stable complexes in the material. In this work, we demonstrate that the presence of defect complexes during device operational time can be justified by taking into account the thermodynamic and kinetic driving forces acting behind defect microstructure formation. Our conclusions are backed up by thorough state-of-the-art calculations of defect interaction potentials as well as the activation barriers surrounding the complexes. Defect complexes such as InCu−2VCu, InCu−CuIn, and VSe−VCu are shown to be stable against thermal dissociation at device operating temperatures, but can anneal out within tens of minutes at temperatures higher than 150–200 °C (VCu-related complexes) or 400 °C (antisite pair). Our results suggest that the presence of these complexes can be controlled via growth temperatures, which provides a mechanism for tuning the electronic activity of defects and the device altogether.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:2014
Deposited On:07 Jan 2015 11:30
Last Modified:05 Apr 2016 18:42
Publisher:IOP Publishing
ISSN:0953-8984
Publisher DOI:https://doi.org/10.1088/0953-8984/26/34/345501
PubMed ID:25105526

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