Moshibudi Ramoshaba

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 Cu₂S and Cu₂Se, 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-Cu₂S and n-type conductivity for α-Cu₂Se.

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.