• Investigation on structural, electronic, thermal and thermoelectric properties of Al$_{0.75}$B$_{0.25}$As under pressure based on density functional theory

• # Fulltext

https://www.ias.ac.in/article/fulltext/pram/095/0101

• # Keywords

Al0.75B0.25As; electronic properties; thermoelectric properties; density functional theory.

• # Abstract

In this paper, structural, electronic, thermal and thermoelectric properties of Al$_{0.75}$B$_{0.25}$As under 0, 2, 4 and 6 GPa pressure have been investigated based on density functional theory. Values of band gaps under 4 and 6 GPa pressure have been increased. The values of group velocity have been increased with increment in pressures from 0 GPa, too. The value of band gap at 0 GPa using the GGA(PBE) exchange-correlation potential and the mBJ method are close to each other. It is due to the good muffin-tin radius selection for atoms of the compound. Thermal properties have been investigated by calculating the heat capacity at constant volume (phonon and electronic contributions) and Debye temperature. Heat capacity at constant volume has been reduced and Debye temperature increased in comparison with AlAs. In Seebeck coefficient charge carriers are holes. Electrical conductivity in most of temperatures and electronic thermal conductivity in all the temperatures show increment with the increase in temperature and pressure.

• # 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 95, 2021
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• # Editorial Note on Continuous Article Publication

Posted on July 25, 2019

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