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PublicationThin Solid Films
Year2007
Volume515
Pages6280–6284
International

Theoretical modelling of intermediate band solar cell materials based on metal-doped chalcopyrite compounds

Authors:P. Palacios , K. Sánchez , J. C. Conesa, J. J. Fernández , P. Wahnón
Groups of research:Nanostructured Catalysts for Energy

Electronic structure calculations are carried out for CuGaS2 partially substituted with Ti, V, Cr or Mn to ascertain if some of these systems could provide an intermediate band material able to give a high efficiency photovoltaic cell. Trends in electronic level positions are analyzed and more accurate advanced theory levels (exact exchange or Hubbard-type methods) are used in some cases. The Ti-substituted system seems more likely to yield an intermediate band material with the desired properties, and furthermore seems realizable from the thermodynamic point of view, while those with Cr and Mn might give half-metal structures with applications in spintronics.

Keywords:Intermediate band, photovoltaic, DFT, chalcopyrite, transition metals
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