Investigation on structural, electronic, thermal and thermoelectric properties of Al0.5B0.5As alloy under pressure based on density functional theory (DFT)

In this paper, structural, electronic, thermal and thermoelectric properties of Al0.5B0.5As 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(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.