# Thermoelectric properties of AgSbTe₂ from first-principles calculations

## Abstract

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.

- Authors:

- Department of Physics, Isfahan University of Technology, 84156-83111 Isfahan (Iran, Islamic Republic of)
- (Iran, Islamic Republic of)

- Publication Date:

- OSTI Identifier:
- 22305950

- Resource Type:
- Journal Article

- Journal Name:
- Journal of Applied Physics

- Additional Journal Information:
- Journal Volume: 116; Journal Issue: 10; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979

- Publisher:
- American Institute of Physics (AIP)

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 75 CONDENSED MATTER PHYSICS, 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

### Citation Formats

```
Rezaei, Nafiseh, Akbarzadeh, Hadi, Hashemifar, S. Javad, E-mail: hashemifar@cc.iut.ac.ir, and Nanotechnology and Advanced Materials Institute, Isfahan University of Technology, 84156-83111 Isfahan.
```*Thermoelectric properties of AgSbTe₂ from first-principles calculations*. United States: N. p., 2014.
Web. doi:10.1063/1.4895062.

```
Rezaei, Nafiseh, Akbarzadeh, Hadi, Hashemifar, S. Javad, E-mail: hashemifar@cc.iut.ac.ir, & Nanotechnology and Advanced Materials Institute, Isfahan University of Technology, 84156-83111 Isfahan.
```*Thermoelectric properties of AgSbTe₂ from first-principles calculations*. United States. doi:10.1063/1.4895062.

```
Rezaei, Nafiseh, Akbarzadeh, Hadi, Hashemifar, S. Javad, E-mail: hashemifar@cc.iut.ac.ir, and Nanotechnology and Advanced Materials Institute, Isfahan University of Technology, 84156-83111 Isfahan. Sun .
"Thermoelectric properties of AgSbTe₂ from first-principles calculations". United States. doi:10.1063/1.4895062.
```

```
@article{osti_22305950,
```

title = {Thermoelectric properties of AgSbTe₂ from first-principles calculations},

author = {Rezaei, Nafiseh and Akbarzadeh, Hadi and Hashemifar, S. Javad, E-mail: hashemifar@cc.iut.ac.ir and Nanotechnology and Advanced Materials Institute, Isfahan University of Technology, 84156-83111 Isfahan},

abstractNote = {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.},

doi = {10.1063/1.4895062},

journal = {Journal of Applied Physics},

issn = {0021-8979},

number = 10,

volume = 116,

place = {United States},

year = {2014},

month = {9}

}