Synthesis, XRD analysis and electronic structure of InGaTe2 chain semiconductor

Abstract

In this work, we developed a technology for growing a single crystal of a ternary compound, using the Atomic Force Microscope (AFM), we studied the surface microrelief in 2D and 3D modes, using X-ray diffraction (XRD) analysis, determined the parameters of the unit cell of this phase and revealed that it crystallizes in tetragonal symmetry with lattice parameters [Formula: see text] Å and [Formula: see text] Å, space group I4/mcm. Using the density functional method, using the ABINIT software package, using the Troiller–Martins pseudopotentials in the basis of plane waves, the band structure was calculated, the origin of the valence and conduction bands was determined. It was revealed that this phase is a direct-gap semiconductor with a bandgap of 0.56 eV. The parameters of the InGaTe2 unit cell were calculated by the pseudopotential and linearized attached plane wave (LAPW) methods, the theoretical and experimental values of the lattice parameters are in good agreement. Based on the band structure, the effective masses of electrons and holes are determined. It is shown that the tensors of the inverse effective mass for both extreme have a diagonal form.