Hybrid functional calculations of electro-optical properties of novel Ga1−xInxTe ternary chalcogenides

Doping GaTe semiconductor with indium can be beneficial in the realization of high-quality radiation detectors. In this study, first-principle calculations based on the density functional theory have been used to investigate the structural and electro-optical properties of Ga 1− x In x Te alloys. For the electronic structure calculations, the exchange–correlation functionals are treated with an accurate PBE0 hybrid functional giving improved agreement with experimental band energies. The influence of the In concentration on the energy band gaps is analyzed. Furthermore, the direction for the highest mobility of Ga 1− x In x Te is estimated by calculating the effective mass of carriers respecting to the crystallographic directions from calculated electronic band structures. Optical spectra of Ga 1− x In x Te are evaluated for all compositions ( x = 0, 0.25, 0.5 and 0.75) and for different polarization directions in the range of 0–14 eV. The calculated optical spectra of Ga 1– x In x Te are found to have a remarkable redshift as the alloying composition increases. The calculated static dielectric constant for the entire concentration shows that the considered alloys are a high-dielectric constant materials. Our study shows that Ga 1− x In x Te alloys exhibit metallic properties in some energy ranges. Our results suggest that the new Ga 1− x In x Te alloys are a promising material for radiation detectors, microelectronics and optoelectronic devices.