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  Sci. Lett. J. 2012, 1: 15  
  Research Article
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Electronic and optical properties of Cu2XS3 (X=Si, Ge, Sn): Prospects for photovoltaics  
  V. L. Shaposhnikova, A. V. Krivosheevaa, V. E. Borisenkoa, J.-L. Lazzarib  
a Belarusian State University of Informatics and Radioelectronics, P. Browka 6, 220013 Minsk, Belarus
b Centre Interdisciplinaire de Nanoscience de Marseille, UMR 7325 CNRS – Aix-Marseille Université, Case 913, Campus de Luminy, 13288 Marseille cedex 9, France

  In order to find cheap and environment-friendly materials applicable in photovoltaics, we have performed a theoretical study of structural, electronic and optical properties of Cu2XS3 (X=Si, Ge, Sn) ternary compounds by means of DFT calculations using the Vienna ab initio simulation package (VASP) and full-potential linearized augmented plane wave (FLAPW) method. The modified Becke-Johnson potential has been used. The different structural phases were considered: two hexagonal, two orthorhombic and one monoclinic. The latter one was determined to be the most stable for all these compounds. Cu2XS3 compounds in monoclinic phase are found to be direct-gap semiconductors with the band gaps of 1.73, 0.47 and 0.09 eV in Cu2SiS3, Cu2GeS3 and Cu2SnS3, respectively, following the tendency of decreasing the band gap with increasing of the group-IV element. It was found that the increase of the number of group-IV element always leads to the increase of lattice constants by about 3–5% and the unit cell volume up to 10%. Prospects for photovoltaic applications of the studied materials are discussed on the basis of analysis of their absorption coefficients.  
  Photovoltaics; Band structure; Absorption coefficient  
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