Crystal structure and defect reactions in the kesterite solar cell absorber Cu 2ZnSnS 4 (CZTS): Theoretical insights

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

Research output: Chapter in Book/Report/Conference proceedingConference contribution

21 Citations (Scopus)

Abstract

Cu 2ZnSnS 4 (CZTS) is one of the most promising quaternary absorber materials for thin-film solar cells. Light to electricity conversion efficiencies in CZTS devices have recently reached 9.6%, making it a competitive and more sustainable replacement for existing CdTe and Cu(In,Ga)Se 2 (CIGS) thin-film technologies. We review our recent insights into the structural, electronic and defect properties of this topical material. We have found that the stable crystal structure of CZTS is kesterite, which is derived from the ternary chalcopyrite structure. Examination of the thermodynamic stability of CZTS reveals that the stable chemical potential region for the formation of the stoichiometric compound is small. Under these conditions, the dominant defect will be p-type Cu Zn antisite, which has an acceptor level deeper than the isolated Cu vacancy. The dominant self-compensated defect pair is [Cu Zn+Zn Cu], which leads to the formation of various polytype structures. We propose that to maximize the solar cell performance, growth of CZTS under Cu-poor/Zn-rich conditions will be optimal, if the precipitation of ZnS can be avoided. This theoretical guidance can provide new directions for improving the conversion efficiencies of kesterite based solar cells.

Original languageEnglish
Title of host publicationPhysics of Semiconductors - 30th International Conference on the Physics of Semiconductors, ICPS-30
Pages63-64
Number of pages2
DOIs
Publication statusPublished - 2011 Dec 1
Event30th International Conference on the Physics of Semiconductors, ICPS-30 - Seoul, Korea, Republic of
Duration: 2010 Jul 252010 Jul 30

Publication series

NameAIP Conference Proceedings
Volume1399
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

Other30th International Conference on the Physics of Semiconductors, ICPS-30
CountryKorea, Republic of
CitySeoul
Period10/7/2510/7/30

Fingerprint

crystal defects
absorbers
solar cells
crystal structure
defects
absorbers (materials)
thin films
electricity
examination
thermodynamics
electronics

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Cite this

Walsh, A., Chen, S., Gong, X. G., & Wei, S. H. (2011). Crystal structure and defect reactions in the kesterite solar cell absorber Cu 2ZnSnS 4 (CZTS): Theoretical insights. In Physics of Semiconductors - 30th International Conference on the Physics of Semiconductors, ICPS-30 (pp. 63-64). (AIP Conference Proceedings; Vol. 1399). https://doi.org/10.1063/1.3666258
Walsh, Aron ; Chen, Shiyou ; Gong, X. G. ; Wei, Su Huai. / Crystal structure and defect reactions in the kesterite solar cell absorber Cu 2ZnSnS 4 (CZTS) : Theoretical insights. Physics of Semiconductors - 30th International Conference on the Physics of Semiconductors, ICPS-30. 2011. pp. 63-64 (AIP Conference Proceedings).
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abstract = "Cu 2ZnSnS 4 (CZTS) is one of the most promising quaternary absorber materials for thin-film solar cells. Light to electricity conversion efficiencies in CZTS devices have recently reached 9.6{\%}, making it a competitive and more sustainable replacement for existing CdTe and Cu(In,Ga)Se 2 (CIGS) thin-film technologies. We review our recent insights into the structural, electronic and defect properties of this topical material. We have found that the stable crystal structure of CZTS is kesterite, which is derived from the ternary chalcopyrite structure. Examination of the thermodynamic stability of CZTS reveals that the stable chemical potential region for the formation of the stoichiometric compound is small. Under these conditions, the dominant defect will be p-type Cu Zn antisite, which has an acceptor level deeper than the isolated Cu vacancy. The dominant self-compensated defect pair is [Cu Zn+Zn Cu], which leads to the formation of various polytype structures. We propose that to maximize the solar cell performance, growth of CZTS under Cu-poor/Zn-rich conditions will be optimal, if the precipitation of ZnS can be avoided. This theoretical guidance can provide new directions for improving the conversion efficiencies of kesterite based solar cells.",
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Walsh, A, Chen, S, Gong, XG & Wei, SH 2011, Crystal structure and defect reactions in the kesterite solar cell absorber Cu 2ZnSnS 4 (CZTS): Theoretical insights. in Physics of Semiconductors - 30th International Conference on the Physics of Semiconductors, ICPS-30. AIP Conference Proceedings, vol. 1399, pp. 63-64, 30th International Conference on the Physics of Semiconductors, ICPS-30, Seoul, Korea, Republic of, 10/7/25. https://doi.org/10.1063/1.3666258

Crystal structure and defect reactions in the kesterite solar cell absorber Cu 2ZnSnS 4 (CZTS) : Theoretical insights. / Walsh, Aron; Chen, Shiyou; Gong, X. G.; Wei, Su Huai.

Physics of Semiconductors - 30th International Conference on the Physics of Semiconductors, ICPS-30. 2011. p. 63-64 (AIP Conference Proceedings; Vol. 1399).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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Walsh A, Chen S, Gong XG, Wei SH. Crystal structure and defect reactions in the kesterite solar cell absorber Cu 2ZnSnS 4 (CZTS): Theoretical insights. In Physics of Semiconductors - 30th International Conference on the Physics of Semiconductors, ICPS-30. 2011. p. 63-64. (AIP Conference Proceedings). https://doi.org/10.1063/1.3666258