Effect of sodium incorporation into CuInSe2 from first principles

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Journal Title
Journal ISSN
Volume Title
School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2013
Major/Subject
Mcode
Degree programme
Language
en
Pages
083503/1-5
Series
Journal of Applied Physics, Volume 114, Issue 8
Abstract
The presence of small amounts of sodium has been shown to improve the electronic performance of Cu(In,Ga)Se2 (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 NaCu 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 VCu -related cluster formation and lead to measurable effects on defect distribution within the material.
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Keywords
sodium, CuInSe2, density-functional theory
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Citation
Oikkonen, L. E. & Ganchenkova, M. G. & Seitsonen, A. P. & Nieminen, Risto M. 2013. Effect of sodium incorporation into CuInSe2 from first principles. Journal of Applied Physics. Volume 114, Issue 8. 083503/1-5. ISSN 0021-8979 (printed). DOI: 10.1063/1.4819105.
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