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 contribution

7 Citations (Scopus)


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
Publication statusPublished - 2011
Event2011 MRS Spring Meeting - San Francisco, CA, United States
Duration: 2011 Apr 252011 Apr 29

Publication series

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


Other2011 MRS Spring Meeting
Country/TerritoryUnited States
CitySan Francisco, CA

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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