Work

Correlations of the Electronic, Elastic and Thermo-Electric Properties of Alpha Copper Sulphide and Selenide

Year: 2023

Type: article

Abstract: A full potential all-electron density functional method within generalized gradient approximation is used to investigate the electronic, elastic and transport properties of cubic copper sulphide and copper selenide. The electronic structure suggests metallic behavior with a zero energy band gap for both materials. Elastic property calculations suggest a stiff material with the bulk to shear modulus ratio of 0.35 and 0.44 for Cu2S and Cu2Se respectively. The transport properties were estimated using the Boltzmann transport approach. Seebeck coefficient, electrical conductivity, thermal conductivity, and power factor all suggest a potential p-type conductivity for Cu2S and n-type conductivity for Cu2Se.

Source: Computation

DOI: 10.3390/computation11110233

Authors: Moshibudi Ramoshaba, Thuto Mosuang

Institution: University of Limpopo

Language: English

Topic: Advanced Thermoelectric Materials and Devices

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $1,779

Funder: Center for High Performance Computing