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Effect of sodium incorporation into CuInSe2 from first principles


Oikkonen, L E; Ganchenkova, M G; Seitsonen, A P; Nieminen, R M (2013). Effect of sodium incorporation into CuInSe2 from first principles. Journal of Applied Physics, 114(8):083503.

Abstract

The presence of small amounts of sodium has been shown to improve the electronic performance of Cu(In,Ga)Se-2 (CIGS) solar cells, but the origins of this effect have not yet been fully resolved. In this work, we have addressed the questions involving the role of sodium in CuInSe2 (CIS) using density-functional-theory-based calculations. We find no direct way how the creation of Na-related point defects in bulk CIS would enhance p-type conductivity. Instead, we demonstrate that Na reduces copper mass transport due to the capture of copper vacancies by Na-Cu defects. This finding provides an explanation for experimental measurements where the presence of Na has been observed to decrease copper diffusion. The suggested mechanism can also impede V-Cu-related cluster formation and lead to measurable effects on defect distribution within the material. (C) 2013 AIP Publishing LLC.

Abstract

The presence of small amounts of sodium has been shown to improve the electronic performance of Cu(In,Ga)Se-2 (CIGS) solar cells, but the origins of this effect have not yet been fully resolved. In this work, we have addressed the questions involving the role of sodium in CuInSe2 (CIS) using density-functional-theory-based calculations. We find no direct way how the creation of Na-related point defects in bulk CIS would enhance p-type conductivity. Instead, we demonstrate that Na reduces copper mass transport due to the capture of copper vacancies by Na-Cu defects. This finding provides an explanation for experimental measurements where the presence of Na has been observed to decrease copper diffusion. The suggested mechanism can also impede V-Cu-related cluster formation and lead to measurable effects on defect distribution within the material. (C) 2013 AIP Publishing LLC.

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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:2013
Deposited On:15 Nov 2013 13:39
Last Modified:16 Feb 2018 18:09
Publisher:American Institute of Physics
ISSN:0021-8979
OA Status:Green
Free access at:Publisher DOI. An embargo period may apply.
Publisher DOI:https://doi.org/10.1063/1.4819105

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