title: Ionization levels of doped copper indium sulfide chalcopyrites.
abstract: The electronic structure of modified chalcopyrite CuInS(2) has been analyzed from first principles within the density functional theory. The host chalcopyrite has been modified by introducing atomic impurities M at substitutional sites in the lattice host with M = C, Si, Ge, Sn, Ti, V, Cr, Fe, Co, Ni, Rh, and Ir. Both substitutions M for In and M for Cu have been analyzed. The gap and ionization energies are obtained as a function of the M-S displacements. It is interesting for both spintronic and optoelectronic applications because it can provide significant information with respect to the pressure effect and the nonradiative recombination.
authors.affiliation: Instituto de Energía Solar, ETSI de Telecomunicación, Universidad Politécnica de Madrid, Ciudad Universitaria s/n, 28040 Madrid, Spain.
authors.forename: C
authors.initials: C
authors.lastname: Tablero