Ab-initio calculation of the structural, electronic, optical and transport properties of SbNSr3 ternary nitride compound

Abstract

In this research, the structural, electronic, optical and transport properties of SbNSr3 compound are predicted using the pseudopotential plane wave (PP-PW) method within density functional theory (DFT). Hybrid functionals and traditional approximations in DFT for exchange-correlation potential were used and compared together. To reparametrize Heyd-Scuseria-Ernzerh of (HSE) functional, we predicted the band gap value of SbNSr3 compound 1.17 eV that is in the better agreement with experiment than other theoretical results. The modified HSE functional calculated the lattice parameter with an acceptable accuracy in compared to experimental lattice constant. The optical properties such as the real and imaginary part of dielectric function and the electron energy loss were calculated by the modified HSE functional. Consideration of the transport properties like the electronic thermal and electrical conductivity, Seebeck coefficient as well as thermoelectric figure of merit show that this material can be considered as a good thermoelectric material in low temperatures.