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Thermoelectric performances for both p- and n- type GeSe

Citation

Yang, Jianhui (2021), Thermoelectric performances for both p- and n- type GeSe, Dryad, Dataset, https://doi.org/10.5061/dryad.1c59zw3t7

Abstract

The thermoelectric properties of p-type and n-type GeSe are studied systematically by using first principles and Boltzmann transport theory. The calculation includes electronic structure, electron relaxation time, lattice thermal conductivity and thermoelectric transport properties. The results show that GeSe is an indirect band gap semiconductor with band gap 1.34 eV. Though p-type GeSe has high density of states near Fermi level, the electronic conductivity is relative low because there is no carrier transport pathway along a-axis direction. For n-type GeSe, a charge density channel is formed near CBM, which improves the electrical conductivity of n-type GeSe along the a-axis direction. At 700 K, the optimal ZT value reaches 2.5 at 4×1019 cm-3 for n-type GeSe, while that is 0.6 at 1×1020 cm-3 for p-type GeSe. The results show n-type GeSe has better thermoelectric properties than p-type GeSe, indicating that n-type GeSe is a promising thermoelectric material in middle temperature.

The data include electronic structure, electron relaxation time, lattice thermal conductivity and thermoelectric transport properties for p- and n-type GeSe.

Methods

First principles and Boltzmann transport theory.

Funding

Scientific Research Foundation of the Education Department of Sichuan Province, Award: 18CZ0030

Science and Technology Bureau of Leshan City, Award: 19GZD006

Leshan Normal University, Award: LZD022

Leshan Normal University, Award: LZDP014

Science and Technology Bureau of Leshan City, Award: 20GZD033

Scientific Research Foundation of the Education Department of Sichuan Province, Award: 18CZ0030

Science and Technology Bureau of Leshan City, Award: 19GZD006

Leshan Normal University, Award: LZD022