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  Global Journal of Physical Chemistry. Volume 2, Issue 2 (2011) pp. 201-205
  Research Article Free Article
AII-BIV-CV2 ternary semiconductors for photovoltaics
  A. V. Krivosheevaa, V. L. Shaposhnikova, V. E. Borisenkoa, F. Arnaud D’Avitayab, J. L. Lazzarib  
a Belarusian State University of Informatics and Radioelectronics, P. Browka 6, 220013 Minsk, Belarus
b Centre Interdisciplinaire de Nanoscience de Marseille CINAM, UPR CNRS 3118, Aix-Marseille Université Case 913, Campus de Luminy, 13288 Marseille cedex 9, France

  Electronic and optical properties of AII-BIV-CV2 family, where II=Be, Mg, Zn, Cd; IV=Si, Ge, Sn; V=P, As, are calculated using the Vienna ab initio simulation package (VASP) with ultrasoft pseudopotentials and full-potential linearized augmented plane wave (FLAPW) method. The tendency of lattice constants changes upon variation of the group IV atoms is established and materials with best fitting to semiconducting usual substrates are determined. Recommendations upon perspectives for photovoltaics of such materials are given.
  Photovoltaics; Chalcopyrite; Band structure; Absorption coefficient  

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