Correlation effects and electronic properties of Cr-substituted SZn with an intermediate band

摘要: A study using first principles of the electronic properties S32Zn31Cr, a material derived from SZn host semiconductor where Cr atom has been substituted for each 32 Zn atoms, is presented. This an intermediate band sandwiched between valence and conduction bands semiconductor, which in formal band-theoretic picture metallic because Fermi energy located within impurity band. The potential technological application these materials that when they are used to absorb photons solar cells, efficiency increases significantly with respect semiconductor. An analysis gaps, bandwidths, density states, total orbital charges, carried out. main effects local-density approximation Hubbard term corrections increase bandwidth, modification relative composition five d p transition-metal orbitals, splitting results...