Prediction of electronic and optical properties of monoclinic 1T’-phase OsSe2 monolayer using DFT principles

Abstract

Following the discovery and characterization of transition metal dichalcogenides (TMDs) monolayers, which has created interest in last few years, it would seem natural to explore new possibilities of monolayers. Thus, using the density functional theory (DFT), we investigated the structural, electronic, vibrational and thermodynamic properties, and optical absorption of osmium selenide monolayer (monoclinic 1T’-phase OsSe 2 monolayer). We perform the calculations using the approaches based on the generalized gradient (GGA) and the local density (LDA) approximations for the optimized structure with the minimum energy, as well as we use the hybrid exchange–correlation functional HSE06 recommended in the literature for bandgap energy estimation. An indirect bandgap E g = 0 . 85 eV, E g = 0 . 95 eV and E g = 1 . 80 eV was obtained within the LDA-CAPZ, GGA-PBE and HSE06 level of calculation, respectively. The vibrational normal modes, infrared and Raman spectra were obtained and assigned in the frequency range of 0 − 400 c m − 1 together with the phonon dispersion relation. In addition, the optical absorption was shown to be sensitive to the plane of polarization of the incident light mainly in the range of UV radiation. The thermodynamic potentials and specific heat at constant volume were calculated and analyzed. These results indicated that the monoclinic 1T’-phase OsSe 2 structure could be potentially synthesized and bringing new potential technological applications.