Electronic properties of (111) and (0001) surfaces in ZnTe, ZnS, CdTe crystals

Abstract

Electronic band structure, local densities of states (total and layer-resolved ones), and the distribution of a charge density of valence electrons (3D graphics and contour cards) at the (111) and (0001) polar surfaces in ZnTe, ZnS, CdTe crystals of sphalerite and wurtzite types have been studied. The properties of anion- and cation - terminated surfaces have been analyzed separately. The self - consistent three - dimensional pseudopotentional method has been used for numerical calculations in the framework of a model of layered superlattice. The application of an original iterator in the self-consistent procedure allowed difficulties associated with the surface-induced presence of reciprocal-lattice vectors shorter than 1a.u. to be overcome. For calculations in crystals with wurtzite structure the software package ESPESSO was used.