Correlations of the Electronic, Elastic and Thermo-Electric Properties of Alpha Copper Sulphide and Selenide
A full potential all-electron density functional method within generalized gradient approximation is used herein to investigate correlations of the electronic, elastic and thermo-electric transport properties of cubic copper sulphide and copper selenide. The electronic band structure and density of...
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| Format: | Article |
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MDPI AG
2023-11-01
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| Series: | Computation |
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| Online Access: | https://www.mdpi.com/2079-3197/11/11/233 |
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| author | Moshibudi Ramoshaba Thuto Mosuang |
| author_facet | Moshibudi Ramoshaba Thuto Mosuang |
| author_sort | Moshibudi Ramoshaba |
| collection | DOAJ |
| description | A full potential all-electron density functional method within generalized gradient approximation is used herein to investigate correlations of the electronic, elastic and thermo-electric transport properties of cubic copper sulphide and copper selenide. The electronic band structure and density of states suggest a metallic behaviour with a zero-energy band gap for both materials. Elastic property calculations suggest stiff materials, with bulk to shear modulus ratios of 0.35 and 0.44 for Cu<sub>2</sub>S and Cu<sub>2</sub>Se, respectively. Thermo-electric transport properties were estimated using the Boltzmann transport approach. The Seebeck coefficient, electrical conductivity, thermal conductivity and power factor all suggest a potential p-type conductivity for α-Cu<sub>2</sub>S and n-type conductivity for α-Cu<sub>2</sub>Se. |
| first_indexed | 2024-03-09T16:54:46Z |
| format | Article |
| id | doaj.art-6beb5979174541dfaed25d0e20fc392a |
| institution | Directory Open Access Journal |
| issn | 2079-3197 |
| language | English |
| last_indexed | 2024-03-09T16:54:46Z |
| publishDate | 2023-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Computation |
| spelling | doaj.art-6beb5979174541dfaed25d0e20fc392a2023-11-24T14:36:26ZengMDPI AGComputation2079-31972023-11-01111123310.3390/computation11110233Correlations of the Electronic, Elastic and Thermo-Electric Properties of Alpha Copper Sulphide and SelenideMoshibudi Ramoshaba0Thuto Mosuang1Department of Physics, University of Limpopo, University Road, Mankweng, Polokwane 0727, South AfricaDepartment of Physics, University of Limpopo, University Road, Mankweng, Polokwane 0727, South AfricaA full potential all-electron density functional method within generalized gradient approximation is used herein to investigate correlations of the electronic, elastic and thermo-electric transport properties of cubic copper sulphide and copper selenide. The electronic band structure and density of states suggest a metallic behaviour with a zero-energy band gap for both materials. Elastic property calculations suggest stiff materials, with bulk to shear modulus ratios of 0.35 and 0.44 for Cu<sub>2</sub>S and Cu<sub>2</sub>Se, respectively. Thermo-electric transport properties were estimated using the Boltzmann transport approach. The Seebeck coefficient, electrical conductivity, thermal conductivity and power factor all suggest a potential p-type conductivity for α-Cu<sub>2</sub>S and n-type conductivity for α-Cu<sub>2</sub>Se.https://www.mdpi.com/2079-3197/11/11/233CuSCuSedensity functional theoryelectronic structureelastic constantstransport properties |
| spellingShingle | Moshibudi Ramoshaba Thuto Mosuang Correlations of the Electronic, Elastic and Thermo-Electric Properties of Alpha Copper Sulphide and Selenide Computation CuS CuSe density functional theory electronic structure elastic constants transport properties |
| title | Correlations of the Electronic, Elastic and Thermo-Electric Properties of Alpha Copper Sulphide and Selenide |
| title_full | Correlations of the Electronic, Elastic and Thermo-Electric Properties of Alpha Copper Sulphide and Selenide |
| title_fullStr | Correlations of the Electronic, Elastic and Thermo-Electric Properties of Alpha Copper Sulphide and Selenide |
| title_full_unstemmed | Correlations of the Electronic, Elastic and Thermo-Electric Properties of Alpha Copper Sulphide and Selenide |
| title_short | Correlations of the Electronic, Elastic and Thermo-Electric Properties of Alpha Copper Sulphide and Selenide |
| title_sort | correlations of the electronic elastic and thermo electric properties of alpha copper sulphide and selenide |
| topic | CuS CuSe density functional theory electronic structure elastic constants transport properties |
| url | https://www.mdpi.com/2079-3197/11/11/233 |
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