Ramoshaba, M.; Mosuang, T. Correlations of the Electronic, Elastic and Thermo-Electric Properties of Alpha Copper Sulphide and Selenide. Computation2023, 11, 233.
Ramoshaba, M.; Mosuang, T. Correlations of the Electronic, Elastic and Thermo-Electric Properties of Alpha Copper Sulphide and Selenide. Computation 2023, 11, 233.
Ramoshaba, M.; Mosuang, T. Correlations of the Electronic, Elastic and Thermo-Electric Properties of Alpha Copper Sulphide and Selenide. Computation2023, 11, 233.
Ramoshaba, M.; Mosuang, T. Correlations of the Electronic, Elastic and Thermo-Electric Properties of Alpha Copper Sulphide and Selenide. Computation 2023, 11, 233.
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.
Keywords
CuS; CuSe; density functional theory; electronic structure; elastic constants; transport properties; power factor
Subject
Physical Sciences, Condensed Matter Physics
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
