Thermoelectric and thermodynamic properties of half-Heulser alloy YPdSb from first principles calculations
- Department of Physics, Yancheng Institute of Technology, Jiangsu 224051 (China)
- School of Science, Sichuan University of Science and Engineering, Zigong 643000 (China)
- School of Materials Science and Engineering, Yancheng Institute of Technology, Jiangsu 224051 (China)
- School of information engineering, Yancheng Institute of Technology, Jiangsu 224051 (China)
- Computer Application Institute of CAEP, Academy of Engineering Physics of China, Mianyang 621900 (China)
The structural, electronic, thermoelectric and thermodynamic properties of ternary half-Heusler compound YPdSb are investigated using the first principle calculations. It is found that YPdSb is an indirect semiconductor. The calculated band gap is 0.161 eV with spin-orbital coupling including and 0.235 eV without spin-orbital coupling including, respectively. The electronic transport properties are obtained via Boltzman transport theory. The predicted Seebeck coefficient is 240 {mu}V/K and the thermoelectric performance can be optimized by n-type doping at room temperature. Moreover, the lattice dynamical results regarding the phonon dispersion curves, phonon density of states and thermodynamic properties are reported. Thermodynamics (heat capacity and Debye temperature) as well as mean phonon free path and the thermal conductivity in a temperature range of 0-300 K are determined. - Graphical Abstract: (a) The dependence of the Seebeck coefficient on chemical potential at 300 K. (b) The dependence of the thermopower factor on chemical potential at 300 K. Highlights: Black-Right-Pointing-Pointer The Seebeck coefficient and the thermopower factor are calculated. Black-Right-Pointing-Pointer The lattice dynamics and thermodynamic properties are obtained.
- OSTI ID:
- 22149976
- Journal Information:
- Journal of Solid State Chemistry, Vol. 196; Other Information: Copyright (c) 2012 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
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