%T Engineering intermediate band materials based on metal-doped chalcogenides compounds by quantum mechanical calculations
%P 56-59
%I WIP-Renewable Energies
%L upm62824
%K Chalcopyrite, Fundamental, ab-initio
%A Perla Wahnón Benarroch
%A Pablo Palacios Clemente
%A Kefrén Sánchez Noriega
%A Irene Aguilera Bonet
%A José Carlos Conesa Cegarra
%C Munich, Alemania
%D 2007
%X In this work we present Density Functional Theory calculations (at the standard theory level and
beyond) for metal-containing chalcogenide compounds derived from the chalcopyrite CuGaS2 and the spinel
MgIn2S4. The purpose of the work is to develop a material which can be used to create a more efficient photovoltaic
solar cell. This material must have a partially filled band inside the band-gap of an appropriate host semiconductor.
For chalcopyrite alloy materials we have previously made ab-initio calculations using the Density Functional
formalism in the Generalized Gradient Approach for different metals as Ti, V, Cr, and Mn substituting for Ga. For
the Ti and Chromium cases, the observation of an intermediate band seems promising, so we have made now further
calculations using two more advanced methods which handle more accurately the electron correlation and exchange
effects. For Indium thiospinel materials with Vanadium as susbtituent we present here the first standard DFT
calculations, showing that this compound is also a good intermediate band material candidate.
%B Proceedings of the 22nd European Photovoltaic Solar Energy Conference