Effect of sodium incorporation into CuInSe2 from first principles. Journal of Applied Physics Volume 114, Issue 8, 28 August 2013, Article number 083503

14 сентября 2018
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Контактные данные автора публикации Oikkonen, L.E.a, Ganchenkova, M.G.ab, Seitsonen, A.P.c, Nieminen, R.M.a a COMP Centre of Excellence, Department of Applied Physics, Aalto University, P.O. Box 11100, FI-00076 Aalto, Espoo, Finland b Department of Materials Science, National Resear
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Аннотация

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 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.
Indexed keywords
Cluster formations; Copper diffusion; Cu (in ,ga)se; Defect distribution; Electronic performance; First principles; P-type conductivity
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