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

• Fulltext

https://www.ias.ac.in/article/fulltext/pram/096/0027

• Keywords

Density functional theory; electronic properties under pressure; thermoelectric properties under pressure; BoltzTrap.

• Abstract

In this paper, structural, electronic, thermal and thermoelectric properties of Al$_{0.5}$B$_{0.5}$ 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 volumeand 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 (σ ) divided by relaxation time ($\tau$ ), power factor (S$^2$σ/$\tau$), electronic thermal conductivity (κe) 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.

• Author Affiliations

1. Department of Physics, Ardabil Branch, Islamic Azad University, Ardabil, Iran
2. Department of Physics, Rasht Branch, Islamic Azad University, Rasht, Iran

• Pramana – Journal of Physics

Volume 97, 2023
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Posted on July 25, 2019