Investigation on structural, electronic, thermal and thermoelectric properties of $$\\hbox {Al}_{0.5}\\hbox {B}_{0.5}\\hbox {As}$$ alloy under pressure based on density functional theory (DFT)

In this paper, structural, electronic, thermal and thermoelectric properties of \\(\\hbox {Al}_{0.5}\\hbox {B}_{0.5}\\hbox {As}\\) alloy at 0, 4 and 8 GPa pressure have been investigated. In electronic properties, the obtained band gaps in the present work with GGA(PBE) potential are close to the other works with the TB-mBJ method at 0 GPa pressure. Band gaps reduce by increasing pressure. Thermal properties consisting of phonon contribution of heat capacity at constant volume and Debye temperature at 0, 4 and 8 GPa pressure in the temperature range of 0–1000 K have been calculated. The diagrams of Seebeck coefficient (S), electrical conductivity \\((\\sigma )\\) divided by relaxation time \\((\\tau )\\), power factor \\(({{S}^{2}\\sigma }/{\\tau })\\), electronic thermal conductivity \\((\\kappa _{\\mathrm{e}} )\\) divided by relaxation time \\((\\tau )\\) and electronic contribution of heat capacity at a constant volume in the temperature range of 100–1000 K at 0, 4 and 8 GPa pressure have been plotted.