Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: first-principles insights

S Chen, X G Gong, Aron Walsh, S-H Wei

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581 Citations (Scopus)


The structural and electronic properties of Cu(2)ZnSnS(4) and Cu(2)ZnSnSe(4) are studied using first-principles calculations. We find that the low energy crystal structure obeys the octet rule and is the kesterite (KS) structure. However, the stannite or partially disordered KS structures can also exist in synthesized samples due to the small energy cost. We find that the dependence of the band structure on the (Cu,Zn) cation ordering is weak and predict that the band gap of Cu(2)ZnSnSe(4) should be on the order of 1.0 eV and not 1.5 eV as was reported in previous absorption measurements.
Original languageEnglish
Article number041903
Number of pages3
JournalApplied Physics Letters
Issue number4
Publication statusPublished - 26 Jan 2009


  • photovoltaic
  • optical-properties
  • thin-films
  • wide band gap semiconductors
  • pulsed-laser deposition
  • alloys
  • solar-cells
  • effects
  • crystal structure
  • copper compounds
  • band structure
  • zinc compounds

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