Simulation of Electronic Properties, Enthalpy of Formation, and Dielectric Characteristics of Yb-Doped Single Crystal TlInS2

Using geometrically optimized supercells and and density functional theory (DFT), the electronic properties of the samples have been calculated. The enthalpy of formation of has been also calculated. It has been determined that has a layered monoclinic system with sp. gr. C 2/ c— . The frequency dispersion of the dielectric loss tangent ( ), real ( ), and imaginary ( ) components of complex dielectric constant, and conductivity in alternating electric fields (ac-conductivity, ) across layers in the frequency range = 5 × 10 4 –3.5 × 10 7 Hz have been studied. In the frequency range = 5 × 10 4 –2.4 × 10 7 Hz ac-conductivity of a single crystal has obeyed the law , characteristic of hopping conductivity of charge carriers on states lying in the vicinity of the Fermi level. The density and energy spread of states near the Fermi level, the average time and distance of jumps, and the concentration of traps responsible for conductivity have been estimated for at alternating current.