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)

Abstract

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.