Isostructural BaSi2, BaGe2 and SrGe2: Electronic and optical properties

Abstract

We have performed a theoretical study of the electronic band structure, density of states, dielectric function and absorption coefficient of isostructural BaSi2, BaGe2 and SrGe2 compounds by means of different ab initio methods. All materials are found to be indirect band-gap semiconductors displaying almost equal dispersion of bands close to the gap region. The energy gaps of 0.83, 0.57 and 0.44 eV are estimated for BaSi2, BaGe2 and SrGe2, respectively. Analysis of the absorption coefficient of BaSi2 in comparison with data for other semiconducting silicides indicates its prospects for a solar cell application. © 2007 WILEY-VCH Verlag GmbH & Co. KGaA.