Structural, electronic and defect properties of Cu 2ZnSn(S,Se) 4 alloys

Shiyou Chen, Xin Gao Gong, Aron Walsh, Su Huai Wei

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

7 Scopus citations


Kesterite Cu 2ZnSnS 4 (CZTS) and Cu 2ZnSnSe 4 (CZTSe) compounds are candidate low-cost absorber materials for thin-film solar cells, and a light-to-electricity efficiency as high as ∼10% has been achieved in the solar cell based on their alloys, Cu 2ZnSn(S,Se) 4 (CZTSSe). In this paper, we discuss the crystal and electronic structure of CZTSSe alloys with different composition, showing that the mixed-anion alloys keep the kesterite cation ordering, and are highly miscible with a small band gap bowing parameter. The phase stability of CZTS and CZTSe relative to secondary compounds such as ZnS and Cu 2SnS 3 has also been studied, showing that chemical potential control is important for growing high-quality crystals, and the coexistence of these secondary compounds is difficult to be excluded using X-ray diffraction technique. Both CZTS and CZTSe are self-doped to p-type by their intrinsic defects, and the acceptor level of the dominant Cu zn antisite is deeper than Cu vacancy. Relatively speaking, CZTSe has shallower acceptor level and easier n-type doping than CZTS, which gives an explanation to the high efficiency of CZTSSe based solar cells.

Original languageEnglish
Title of host publicationComputational Semiconductor Materials Science
Number of pages12
StatePublished - 2011
Event2011 MRS Spring Meeting - San Francisco, CA, United States
Duration: 25 Apr 201129 Apr 2011

Publication series

NameMaterials Research Society Symposium Proceedings
ISSN (Print)0272-9172


Conference2011 MRS Spring Meeting
Country/TerritoryUnited States
CitySan Francisco, CA


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