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

Research output: Contribution to journalArticle

296 Citations (Scopus)

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 languageEnglish
Article number125201
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume83
Issue number12
DOIs
Publication statusPublished - 2011 Mar 1

Fingerprint

Electronic properties
Structural properties
solar cells
thin films
electronics
electricity
Conversion efficiency
Anions
Cations
Enthalpy
Solar cells
Energy gap
Negative ions
Electricity
Physical properties
physical properties
enthalpy
Positive ions
alignment
Doping (additives)

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Chen, Shiyou ; Walsh, Aron ; Yang, Ji Hui ; Gong, X. G. ; Sun, Lin ; Yang, Ping Xiong ; Chu, Jun Hao ; Wei, Su Huai. / Compositional dependence of structural and electronic properties of Cu 2ZnSn(S,Se)4 alloys for thin film solar cells. In: Physical Review B - Condensed Matter and Materials Physics. 2011 ; Vol. 83, No. 12.
@article{1057f7a652ac4c7ab39f4e35f84dbb34,
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",
month = "3",
day = "1",
doi = "10.1103/PhysRevB.83.125201",
language = "English",
volume = "83",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
number = "12",

}

Compositional dependence of structural and electronic properties of Cu 2ZnSn(S,Se)4 alloys for thin film solar cells. / Chen, Shiyou; Walsh, Aron; Yang, Ji Hui; Gong, X. G.; Sun, Lin; Yang, Ping Xiong; Chu, Jun Hao; Wei, Su Huai.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 83, No. 12, 125201, 01.03.2011.

Research output: Contribution to journalArticle

TY - JOUR

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.

UR - http://www.scopus.com/inward/record.url?scp=79959616074&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=79959616074&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.83.125201

DO - 10.1103/PhysRevB.83.125201

M3 - Article

VL - 83

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 12

M1 - 125201

ER -