Work

DFT Study on the Carrier Concentration and Temperature-Dependent Thermoelectric Properties of Antimony Selenide

Year: 2016

Type: article

Abstract: We present the thermoelectric properties of Antimony Selenide (Sb2Se3) obtained using first principles calculations. We investigated the electronic band structure using the FP-LAPW method within the sphere of the density functional theory. Thermoelectric properties were calculated using BoltzTrap code using the constant relaxation time ( τ ) approximation at three different temperatures 300 K, 600 K, and 800 K. Seebeck coefficient ( S ) was found to decrease with increasing temperature, electrical conductivity ( σ/τ ) was almost constant in the entire temperature range, and electronic thermal conductivity ( κ/τ ) increased with increasing temperature. With increase in temperature S decreased from 1870 μV/K (at 300 K) to 719 μV/K (at 800 K), electronic thermal conductivity increased from 1.56 × 1015 W/m K s (at 300 K) to 3.92 × 1015 W/m K s (at 800 K), and electrical conductivity decreased from 22 × 1019/Ω m s (at 300 K) to 20 × 1019/Ω m s (at 800 K). The thermoelectric properties were also calculated for different hole concentrations and the optimum concentration for a good thermoelectric performance over a large range of temperatures (from 300 K to 1000 K) was found for hole concentration around 1019 cm−3.

Source: Indian Journal of Materials Science

DOI: 10.1155/2016/7296847

Authors: Aditya Jayaraman, Abhijit Bhat Kademane, Muralikrishna Molli

Institution: Sri Sathya Sai Institute of Higher Learning

Language: English

Topic: Advanced Thermoelectric Materials and Devices

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: hybrid

Funders: Department of Science and Technology, Ministry of Science and Technology, India, Council of Scientific and Industrial Research, India

Awards: G1857529755, G4269174209, G6571109775