Effect of sodium incorporation into CuInSe2 from first principles

L.E. Oikkonen; M.G. Ganchenkova; A.P. Seitsonen; R.M. Nieminen

doi:10.1063/1.4819105

Effect of sodium incorporation into CuInSe2 from first principles

L.E. Oikkonen, M.G. Ganchenkova, A.P. Seitsonen, R.M. Nieminen

Department of Applied Physics

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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.

Original language	English
Article number	083503
Pages (from-to)	1-5
Journal	Journal of Applied Physics
Volume	114
Issue number	8
DOIs	https://doi.org/10.1063/1.4819105
Publication status	Published - 2013
MoE publication type	A1 Journal article-refereed

Keywords

CuInSe2
density-functional theory
point defect

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10.1063/1.4819105

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Cite this

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title = "Effect of sodium incorporation into CuInSe2 from first principles",

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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T1 - Effect of sodium incorporation into CuInSe2 from first principles

AU - Oikkonen, L.E.

AU - Ganchenkova, M.G.

AU - Seitsonen, A.P.

AU - Nieminen, R.M.

PY - 2013

Y1 - 2013

N2 - 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.

AB - 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.

KW - CuInSe2

KW - density-functional theory

KW - point defect

KW - CuInSe2

KW - density-functional theory

KW - point defect

KW - CuInSe2

KW - density-functional theory

KW - point defect

U2 - 10.1063/1.4819105

DO - 10.1063/1.4819105

M3 - Article

SN - 0021-8979

VL - 114

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EP - 5

JO - Journal of Applied Physics

JF - Journal of Applied Physics

IS - 8

M1 - 083503

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Effect of sodium incorporation into CuInSe2 from first principles

Abstract

Keywords

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