Thermoelectric properties of AgSbTe₂ from first-principles calculations
- Department of Physics, Isfahan University of Technology, 84156-83111 Isfahan (Iran, Islamic Republic of)
The structural, electronic, and transport properties of AgSbTe₂ are studied by using full-relativistic first-principles electronic structure calculation and semiclassical description of transport parameters. The results indicate that, within various exchange-correlation functionals, the cubic Fd3⁻m and trigonal R3⁻m structures of AgSbTe₂ are more stable than two other considered structures. The computed Seebeck coefficients at different values of the band gap and carrier concentration are accurately compared with the available experimental data to speculate a band gap of about 0.1–0.35 eV for AgSbTe₂ compound, in agreement with our calculated electronic structure within the hybrid HSE (Heyd-Scuseria-Ernzerhof) functional. By calculating the semiclassical Seebeck coefficient, electrical conductivity, and electronic part of thermal conductivity, we present the theoretical upper limit of the thermoelectric figure of merit of AgSbTe₂ as a function of temperature and carrier concentration.
- OSTI ID:
- 22305950
- Journal Information:
- Journal of Applied Physics, Vol. 116, Issue 10; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ANTIMONY COMPOUNDS
CARRIERS
COMPUTERIZED SIMULATION
CONCENTRATION RATIO
CRYSTAL STRUCTURE
CUBIC LATTICES
ELECTRIC CONDUCTIVITY
ELECTRONIC STRUCTURE
HYBRID SYSTEMS
RELATIVISTIC RANGE
SEMICLASSICAL APPROXIMATION
SILVER COMPOUNDS
TELLURIUM COMPOUNDS
TEMPERATURE DEPENDENCE
TERNARY ALLOY SYSTEMS
THERMAL CONDUCTIVITY
THERMOELECTRIC PROPERTIES