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

Research output: Contribution to journalArticle

527 Citations (Scopus)

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 languageEnglish
Article number041903
JournalApplied Physics Letters
Volume94
Issue number4
DOIs
Publication statusPublished - 2009 Feb 9

Fingerprint

absorbers
octets
electronics
crystals
costs
cations
crystal structure
energy

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)

Cite this

@article{9f697c598d024d8bb9b173a82bd1ad5f,
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.",
author = "Shiyou Chen and Gong, {X. G.} and Aron Walsh and Wei, {Su Huai}",
year = "2009",
month = "2",
day = "9",
doi = "10.1063/1.3074499",
language = "English",
volume = "94",
journal = "Applied Physics Letters",
issn = "0003-6951",
publisher = "American Institute of Physics Publising LLC",
number = "4",

}

Crystal and electronic band structure of Cu2 ZnSn X4 (X=S and Se) photovoltaic absorbers : First-principles insights. / Chen, Shiyou; Gong, X. G.; Walsh, Aron; Wei, Su Huai.

In: Applied Physics Letters, Vol. 94, No. 4, 041903, 09.02.2009.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Crystal and electronic band structure of Cu2 ZnSn X4 (X=S and Se) photovoltaic absorbers

T2 - First-principles insights

AU - Chen, Shiyou

AU - Gong, X. G.

AU - Walsh, Aron

AU - Wei, Su Huai

PY - 2009/2/9

Y1 - 2009/2/9

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.

UR - http://www.scopus.com/inward/record.url?scp=59349108832&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=59349108832&partnerID=8YFLogxK

U2 - 10.1063/1.3074499

DO - 10.1063/1.3074499

M3 - Article

VL - 94

JO - Applied Physics Letters

JF - Applied Physics Letters

SN - 0003-6951

IS - 4

M1 - 041903

ER -