Crystal and electronic band structure of Cu2 ZnSn X4 (X=S and Se) photovoltaic absorbers: First-principles insights

Shiyou Chen; X. G. Gong; Aron Walsh; Su Huai Wei

doi:10.1063/1.3074499

Crystal and electronic band structure of Cu₂ ZnSn X₄ (X=S and Se) photovoltaic absorbers: First-principles insights

Shiyou Chen
, X. G. Gong
, Aron Walsh
, Su Huai Wei

Department of Physics

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

727 Scopus citations

Abstract

The structural and electronic properties of Cu₂ ZnSnS ₄ and Cu₂ ZnSnSe₄ are studied using first-principles calculations. We find that the low energy crystal structure obeys the octet rule and is the kesterite (KS) structure. However, the stannite or partially disordered KS structures can also exist in synthesized samples due to the small energy cost. We find that the dependence of the band structure on the (Cu,Zn) cation ordering is weak and predict that the band gap of Cu ₂ ZnSnSe4 should be on the order of 1.0 eV and not 1.5 eV as was reported in previous absorption measurements.

Original language	English
Article number	041903
Journal	Applied Physics Letters
Volume	94
Issue number	4
DOIs	https://doi.org/10.1063/1.3074499
State	Published - 2009

Bibliographical note

Funding Information:
The work in Fudan (FU) is partially supported by the National Sciences Foundation of China, the Basic Research Program of MOE and Shanghai, the Special Funds for Major State Basic Research, and Postgraduate Innovation Fund of FU. Computations were performed in the Supercomputer Center of FU and CCS. The work at NREL is funded by the U.S. Department of Energy, under Contract No. DE-AC36-08GO28308.

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SDG 7 Affordable and Clean Energy

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10.1063/1.3074499

Cite this

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title = "Crystal and electronic band structure of Cu2 ZnSn X4 (X=S and Se) photovoltaic absorbers: First-principles insights",

abstract = "The structural and electronic properties of Cu2 ZnSnS 4 and Cu2 ZnSnSe4 are studied using first-principles calculations. We find that the low energy crystal structure obeys the octet rule and is the kesterite (KS) structure. However, the stannite or partially disordered KS structures can also exist in synthesized samples due to the small energy cost. We find that the dependence of the band structure on the (Cu,Zn) cation ordering is weak and predict that the band gap of Cu 2 ZnSnSe4 should be on the order of 1.0 eV and not 1.5 eV as was reported in previous absorption measurements.",

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AU - Walsh, Aron

AU - Wei, Su Huai

N1 - Funding Information: The work in Fudan (FU) is partially supported by the National Sciences Foundation of China, the Basic Research Program of MOE and Shanghai, the Special Funds for Major State Basic Research, and Postgraduate Innovation Fund of FU. Computations were performed in the Supercomputer Center of FU and CCS. The work at NREL is funded by the U.S. Department of Energy, under Contract No. DE-AC36-08GO28308.

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N2 - The structural and electronic properties of Cu2 ZnSnS 4 and Cu2 ZnSnSe4 are studied using first-principles calculations. We find that the low energy crystal structure obeys the octet rule and is the kesterite (KS) structure. However, the stannite or partially disordered KS structures can also exist in synthesized samples due to the small energy cost. We find that the dependence of the band structure on the (Cu,Zn) cation ordering is weak and predict that the band gap of Cu 2 ZnSnSe4 should be on the order of 1.0 eV and not 1.5 eV as was reported in previous absorption measurements.

AB - The structural and electronic properties of Cu2 ZnSnS 4 and Cu2 ZnSnSe4 are studied using first-principles calculations. We find that the low energy crystal structure obeys the octet rule and is the kesterite (KS) structure. However, the stannite or partially disordered KS structures can also exist in synthesized samples due to the small energy cost. We find that the dependence of the band structure on the (Cu,Zn) cation ordering is weak and predict that the band gap of Cu 2 ZnSnSe4 should be on the order of 1.0 eV and not 1.5 eV as was reported in previous absorption measurements.

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