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

被引：0
|
作者：
Kisomi, A. Fazeli [1 ]
Mousavi, S. J. [2 ]
Nedaee-Shakarab, B. [1 ]
机构：
[1] Islamic Azad Univ, Ardabil Branch, Dept Phys, Ardebil, Iran
[2] Islamic Azad Univ, Rasht Branch, Dept Phys, Rasht, Iran
来源：
PRAMANA-JOURNAL OF PHYSICS | 2022年 / 96卷 / 01期
关键词：
Density functional theory; electronic properties under pressure; thermoelectric properties under pressure; BoltzTrap; THERMODYNAMICS; VERSION; GIBBS2; BORON; BN; BP;
D O I：
10.1007/s12043-021-02263-1
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
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.
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页数：8
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