Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Topological Semi-Metal HfIrAs from First-Principles Calculations

被引:6
作者
Bamgbose, Muyiwa Kehinde [1 ]
Ayedun, Funmilayo [2 ]
Solola, Gbenro Timothy [3 ]
Musari, Abolore Adebayo [4 ]
Kenmoe, Stephane [5 ]
Adebayo, Gboyega Augustine [6 ]
机构
[1] Lagos State Univ, Dept Phys, Ojo 102101, Nigeria
[2] Natl Open Univ Nigeria, Dept Phys, Abuja 106104, Nigeria
[3] Augustine Univ Ilara Epe, Dept Phys, Epe 106103, Nigeria
[4] Moshood Abiola Polytech, Dept Sci Lab Technol, Phys Elect Unit, Abeokuta 110104, Nigeria
[5] Univ Duisburg Essen, Dept Theoret Chem, Univ Str 2, D-45141 Essen, Germany
[6] Fed Univ Agr, Dept Phys, Abeokuta 111101, Nigeria
关键词
first-principles; elastic; thermoelectric; electronic; phonon; compounds; DENSITY-FUNCTIONAL THEORY; GENERALIZED-GRADIENT-APPROXIMATION; PREDICTION; PHASE; TRANSITION; DISCOVERY; BANPO3; ALLOY; SB;
D O I
10.3390/cryst13010037
中图分类号
O7 [晶体学];
学科分类号
0702 ; 070205 ; 0703 ; 080501 ;
摘要
The ab initio method is used to calculate the electronic, elastic, lattice-dynamic, and thermoelectric properties of the semimetal Half-Heusler compound HfIrAs. Density Functional Theory within Generalized Gradient Approximation is used to carry out calculations of lattice parameters, band structure, electronic density of states, phonon band structure, phonon density of states, elastic moduli, specific heat at constant volume, the Seebeck coefficient, electrical conductivity, the power factor, and the dimensionless figure of merit. The electronic band structure reveals that the compound is semimetal. The phonon dispersion shows that HfIrAs is dynamically stable. The projected phonon density of states, which shows the contribution of each constituent atom at every frequency level, is also reported. The ratio of bulk modulus to shear modulus is 2.89; i.e., the material is ductile, and it satisfies stability criteria. The thermoelectric properties of this compound at different temperatures of 300 K, 600 K, and 800 K are reported as a function of hole concentration for the first time to the best of our knowledge. The dimensionless figure of merit of HfIrAs is 0.57 at 800 K when the doping concentration is 0.01x1020 cm-3. Therefore, this compound is predicted to be a good thermoelectric material.
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页数:11
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