Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

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

Version 1 : Received: 5 September 2023 / Approved: 6 September 2023 / Online: 11 September 2023 (04:00:14 CEST)

A peer-reviewed article of this Preprint also exists.

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. 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

Comments (0)

We encourage comments and feedback from a broad range of readers. See criteria for comments and our Diversity statement.

Leave a public comment
Send a private comment to the author(s)
* All users must log in before leaving a comment
Views 0
Downloads 0
Comments 0


×
Alerts
Notify me about updates to this article or when a peer-reviewed version is published.
We use cookies on our website to ensure you get the best experience.
Read more about our cookies here.