Abinitio thermodynamic model of Cu2ZnSnS4

Adam J. Jackson, Aron Walsh

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

Thin-film solar cells based on the semiconductor Cu2ZnSnS 4 (CZTS) are a promising candidate for terawatt-scale renewable energy generation. While CZTS is composed of earth abundant and non-toxic elements, arranged in the kesterite crystal structure, there is a synthetic challenge to produce high-quality stoichiometric materials over large areas. We calculate the thermodynamic potentials of CZTS and its elemental and binary components based on energetic and vibrational data computed using density functional theory. These chemical potentials are combined to produce a thermodynamic model for the stability of CZTS under arbitrary temperatures and pressures, which provide insights into the materials chemistry. CZTS was shown to be thermodynamically stable with respect to its component elements and their major binary phases binaries under modest partial pressures of sulfur and temperatures below 1100 K. Under near-vacuum conditions with sulfur partial pressures below 1 Pa decomposition into binaries including solid SnS becomes favourable, with a strongly temperature-dependent stability window. This journal is

Original languageEnglish
Pages (from-to)7829-7836
Number of pages8
JournalJournal of Materials Chemistry A
Volume2
Issue number21
DOIs
Publication statusPublished - 2014 Jun 7

Fingerprint

Thermodynamics
Sulfur
Partial pressure
Chemical potential
Temperature
Density functional theory
Crystal structure
Earth (planet)
Vacuum
Semiconductor materials
Decomposition
Cu2ZnSnS4
Thin film solar cells

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Renewable Energy, Sustainability and the Environment
  • Materials Science(all)

Cite this

Jackson, Adam J. ; Walsh, Aron. / Abinitio thermodynamic model of Cu2ZnSnS4. In: Journal of Materials Chemistry A. 2014 ; Vol. 2, No. 21. pp. 7829-7836.
@article{3ed2cd433c984c058b2f652f91bd40b7,
title = "Abinitio thermodynamic model of Cu2ZnSnS4",
abstract = "Thin-film solar cells based on the semiconductor Cu2ZnSnS 4 (CZTS) are a promising candidate for terawatt-scale renewable energy generation. While CZTS is composed of earth abundant and non-toxic elements, arranged in the kesterite crystal structure, there is a synthetic challenge to produce high-quality stoichiometric materials over large areas. We calculate the thermodynamic potentials of CZTS and its elemental and binary components based on energetic and vibrational data computed using density functional theory. These chemical potentials are combined to produce a thermodynamic model for the stability of CZTS under arbitrary temperatures and pressures, which provide insights into the materials chemistry. CZTS was shown to be thermodynamically stable with respect to its component elements and their major binary phases binaries under modest partial pressures of sulfur and temperatures below 1100 K. Under near-vacuum conditions with sulfur partial pressures below 1 Pa decomposition into binaries including solid SnS becomes favourable, with a strongly temperature-dependent stability window. This journal is",
author = "Jackson, {Adam J.} and Aron Walsh",
year = "2014",
month = "6",
day = "7",
doi = "10.1039/c4ta00892h",
language = "English",
volume = "2",
pages = "7829--7836",
journal = "Journal of Materials Chemistry A",
issn = "2050-7488",
publisher = "Royal Society of Chemistry",
number = "21",

}

Abinitio thermodynamic model of Cu2ZnSnS4. / Jackson, Adam J.; Walsh, Aron.

In: Journal of Materials Chemistry A, Vol. 2, No. 21, 07.06.2014, p. 7829-7836.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Abinitio thermodynamic model of Cu2ZnSnS4

AU - Jackson, Adam J.

AU - Walsh, Aron

PY - 2014/6/7

Y1 - 2014/6/7

N2 - Thin-film solar cells based on the semiconductor Cu2ZnSnS 4 (CZTS) are a promising candidate for terawatt-scale renewable energy generation. While CZTS is composed of earth abundant and non-toxic elements, arranged in the kesterite crystal structure, there is a synthetic challenge to produce high-quality stoichiometric materials over large areas. We calculate the thermodynamic potentials of CZTS and its elemental and binary components based on energetic and vibrational data computed using density functional theory. These chemical potentials are combined to produce a thermodynamic model for the stability of CZTS under arbitrary temperatures and pressures, which provide insights into the materials chemistry. CZTS was shown to be thermodynamically stable with respect to its component elements and their major binary phases binaries under modest partial pressures of sulfur and temperatures below 1100 K. Under near-vacuum conditions with sulfur partial pressures below 1 Pa decomposition into binaries including solid SnS becomes favourable, with a strongly temperature-dependent stability window. This journal is

AB - Thin-film solar cells based on the semiconductor Cu2ZnSnS 4 (CZTS) are a promising candidate for terawatt-scale renewable energy generation. While CZTS is composed of earth abundant and non-toxic elements, arranged in the kesterite crystal structure, there is a synthetic challenge to produce high-quality stoichiometric materials over large areas. We calculate the thermodynamic potentials of CZTS and its elemental and binary components based on energetic and vibrational data computed using density functional theory. These chemical potentials are combined to produce a thermodynamic model for the stability of CZTS under arbitrary temperatures and pressures, which provide insights into the materials chemistry. CZTS was shown to be thermodynamically stable with respect to its component elements and their major binary phases binaries under modest partial pressures of sulfur and temperatures below 1100 K. Under near-vacuum conditions with sulfur partial pressures below 1 Pa decomposition into binaries including solid SnS becomes favourable, with a strongly temperature-dependent stability window. This journal is

UR - http://www.scopus.com/inward/record.url?scp=84899866928&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84899866928&partnerID=8YFLogxK

U2 - 10.1039/c4ta00892h

DO - 10.1039/c4ta00892h

M3 - Article

VL - 2

SP - 7829

EP - 7836

JO - Journal of Materials Chemistry A

JF - Journal of Materials Chemistry A

SN - 2050-7488

IS - 21

ER -