Compositional dependence of structural and electronic properties of Cu 2ZnSn(S,Se)4 alloys for thin film solar cells

Shiyou Chen; Aron Walsh; Ji Hui Yang; X. G. Gong; Lin Sun; Ping Xiong Yang; Jun Hao Chu; Su Huai Wei

doi:10.1103/PhysRevB.83.125201

Compositional dependence of structural and electronic properties of Cu ₂ZnSn(S,Se)₄ alloys for thin film solar cells

Shiyou Chen, Aron Walsh, Ji Hui Yang, X. G. Gong, Lin Sun, Ping Xiong Yang, Jun Hao Chu, Su Huai Wei

Department of Physics

Research output: Contribution to journal › Article › peer-review

453 Scopus citations

Abstract

A thin-film solar cell based on Cu₂ZnSn(S,Se)₄ (CZTSSe) alloy was recently found to exhibit a light to electricity conversion efficiency of 10%, making it competitive with the more mature Cu(In,Ga)Se ₂ based technologies. We study the compositional dependence of the physical properties of CZTSSe alloys through first-principles calculations and find that these mixed-anion alloys are highly miscible with low enthalpies of formation, and the cations maintain the same ordering preferences as the parent compounds Cu₂ZnSnS₄ and Cu₂ZnSnSe₄. The band gap of the CZTSSe alloy decreases with the Se content almost linearly, and the band alignment between Cu₂ZnSnS₄ and Cu ₂ZnSnSe₄ is of type I, which allows for more facile n-type and p-type doping for alloys with high Se content. Based on these results we analyze the influence of composition on the efficiency of CZTSSe solar cells and explain the high efficiency of the cells with high Se content.

Original language	English
Article number	125201
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	83
Issue number	12
DOIs	https://doi.org/10.1103/PhysRevB.83.125201
State	Published - 1 Mar 2011

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title = "Compositional dependence of structural and electronic properties of Cu 2ZnSn(S,Se)4 alloys for thin film solar cells",

abstract = "A thin-film solar cell based on Cu2ZnSn(S,Se)4 (CZTSSe) alloy was recently found to exhibit a light to electricity conversion efficiency of 10%, making it competitive with the more mature Cu(In,Ga)Se 2 based technologies. We study the compositional dependence of the physical properties of CZTSSe alloys through first-principles calculations and find that these mixed-anion alloys are highly miscible with low enthalpies of formation, and the cations maintain the same ordering preferences as the parent compounds Cu2ZnSnS4 and Cu2ZnSnSe4. The band gap of the CZTSSe alloy decreases with the Se content almost linearly, and the band alignment between Cu2ZnSnS4 and Cu 2ZnSnSe4 is of type I, which allows for more facile n-type and p-type doping for alloys with high Se content. Based on these results we analyze the influence of composition on the efficiency of CZTSSe solar cells and explain the high efficiency of the cells with high Se content.",

author = "Shiyou Chen and Aron Walsh and Yang, {Ji Hui} and Gong, {X. G.} and Lin Sun and Yang, {Ping Xiong} and Chu, {Jun Hao} and Wei, {Su Huai}",

year = "2011",

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doi = "10.1103/PhysRevB.83.125201",

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T1 - Compositional dependence of structural and electronic properties of Cu 2ZnSn(S,Se)4 alloys for thin film solar cells

AU - Chen, Shiyou

AU - Walsh, Aron

AU - Yang, Ji Hui

AU - Gong, X. G.

AU - Sun, Lin

AU - Yang, Ping Xiong

AU - Chu, Jun Hao

AU - Wei, Su Huai

PY - 2011/3/1

Y1 - 2011/3/1

N2 - A thin-film solar cell based on Cu2ZnSn(S,Se)4 (CZTSSe) alloy was recently found to exhibit a light to electricity conversion efficiency of 10%, making it competitive with the more mature Cu(In,Ga)Se 2 based technologies. We study the compositional dependence of the physical properties of CZTSSe alloys through first-principles calculations and find that these mixed-anion alloys are highly miscible with low enthalpies of formation, and the cations maintain the same ordering preferences as the parent compounds Cu2ZnSnS4 and Cu2ZnSnSe4. The band gap of the CZTSSe alloy decreases with the Se content almost linearly, and the band alignment between Cu2ZnSnS4 and Cu 2ZnSnSe4 is of type I, which allows for more facile n-type and p-type doping for alloys with high Se content. Based on these results we analyze the influence of composition on the efficiency of CZTSSe solar cells and explain the high efficiency of the cells with high Se content.

AB - A thin-film solar cell based on Cu2ZnSn(S,Se)4 (CZTSSe) alloy was recently found to exhibit a light to electricity conversion efficiency of 10%, making it competitive with the more mature Cu(In,Ga)Se 2 based technologies. We study the compositional dependence of the physical properties of CZTSSe alloys through first-principles calculations and find that these mixed-anion alloys are highly miscible with low enthalpies of formation, and the cations maintain the same ordering preferences as the parent compounds Cu2ZnSnS4 and Cu2ZnSnSe4. The band gap of the CZTSSe alloy decreases with the Se content almost linearly, and the band alignment between Cu2ZnSnS4 and Cu 2ZnSnSe4 is of type I, which allows for more facile n-type and p-type doping for alloys with high Se content. Based on these results we analyze the influence of composition on the efficiency of CZTSSe solar cells and explain the high efficiency of the cells with high Se content.

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Compositional dependence of structural and electronic properties of Cu 2ZnSn(S,Se)4 alloys for thin film solar cells

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Compositional dependence of structural and electronic properties of Cu ₂ZnSn(S,Se)₄ alloys for thin film solar cells