Electronic Structure of OR-AgInS2 and TiO2 Crystals and Its Differential Characteristics

Abstract

The electronic structures of orthorhombic silver–indium sulfide and rutile titanium oxide were calculated within the framework of density functional theory using the basis of numerical pseudoatomic orbitals in the LDA and GGA approximations. The features of their electron energy spectra and the character of chemical bonds were considered. The comparative analysis of obtained bandgap widths and effective masses determined for heavy electrons and holes in the Brillouin zone center on the basis of analytical derivatives of one-electron energies was performed.