Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: first-principles insights

S  Chen; X G Gong; Aron Walsh; S-H Wei

doi:10.1063/1.3074499

Crystal and electronic band structure of Cu₂ZnSnX₄ (X=S and Se) photovoltaic absorbers: first-principles insights

S Chen
, X G Gong
, Aron Walsh
, S-H Wei

Department of Chemistry

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

733 Citations (SciVal)

Abstract

The structural and electronic properties of Cu(2)ZnSnS(4) and Cu(2)ZnSnSe(4) 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)ZnSnSe(4) 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
Number of pages	3
Journal	Applied Physics Letters
Volume	94
Issue number	4
DOIs	https://doi.org/10.1063/1.3074499
Publication status	Published - 26 Jan 2009

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

photovoltaic
optical-properties
thin-films
wide band gap semiconductors
pulsed-laser deposition
alloys
solar-cells
effects
crystal structure
copper compounds
band structure
zinc compounds

Access to Document

10.1063/1.3074499

Cite this

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title = "Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: first-principles insights",

abstract = "The structural and electronic properties of Cu(2)ZnSnS(4) and Cu(2)ZnSnSe(4) 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)ZnSnSe(4) 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 - Chen, S

AU - Gong, X G

AU - Walsh, Aron

AU - Wei, S-H

PY - 2009/1/26

Y1 - 2009/1/26

N2 - The structural and electronic properties of Cu(2)ZnSnS(4) and Cu(2)ZnSnSe(4) 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)ZnSnSe(4) 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 Cu(2)ZnSnS(4) and Cu(2)ZnSnSe(4) 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)ZnSnSe(4) should be on the order of 1.0 eV and not 1.5 eV as was reported in previous absorption measurements.

KW - photovoltaic

KW - optical-properties

KW - thin-films

KW - wide band gap semiconductors

KW - pulsed-laser deposition

KW - alloys

KW - solar-cells

KW - effects

KW - crystal structure

KW - copper compounds

KW - band structure

KW - zinc compounds

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