Structural, electronic, optical and thermodynamical properties of Cu3Se2 and [Cu3Se2]:Zn compounds: Using DFT

• Published in: Journal of solid state chemistry 2021-06, Vol.298, p.122125, Article 122125
• Main Authors: Saeed, Muhammad, Qayyum, Azhar, Azam, Sikander, Akbar, Jahan, Irfan, Muhammad, Ul Haq, Bakhtiar, Muhammad, Saleh, Ullah, Saif, Laref, A.
• Format: Article
• Language: English
• Subjects: Electronic properties; Metal-chalcogenide; Optical properties; Thermodynamical properties
• ISSN: 0022-4596; 1095-726X
• DOI: 10.1016/j.jssc.2021.122125

We have studied theoretically the structural, electronic, optical and thermodynamical properties of Cu₃Se₂ and Zn-doped Cu₃Se₂ under first principles of DFT calculations by using computer code Wien-2K. First, the unit cell volume was minimized and investigations were carried out in all these properties on LDA, GGA, and mBJ potentials. It was observed that, for Cu₃Se₂, the main contribution is due to Cu-d and Se-p in valence band and Se-p and Se-d in the conduction band while for [Cu₃Se₂]: Zn the contribution in valence band is mainly due to the Se-3p and Zn-3d and for conduction band, it is due to the Cu-s and Zn-d orbitals. From calculations, it is also observed that the Cu₃Se₂ shows metallic nature but after doping Zn it shows semiconducting nature of about 0.6eV, which is the confirmation of the metallic and semiconductor behavior of both the compounds respectively. It means with the doping of Zn, the material shifted from metal to semiconductor. We also investigated reflectivity, refractive index, energy loss, and absorption of Cu₃Se₂ and [Cu₃Se₂]: Zn. The thermodynamical properties of Cu₃Se₂ and [Cu₃Se₂]:Zn compounds are studied by using semi-classic Boltzmann transport theory implemented in Wien-2k computer code by which we investigated specific heat capacity at constant volume (Cv), specific heat capacity at constant pressure (Cp), the expansion coefficient (⍺), Debye temperature (θD), Gruneisen parameter (γ), and variation in volume against the temperature. [Display omitted] •We have studied theoretically the structural, electronic, optical and thermodynamical properties of metal-chalcogenide.•From calculations it is also observed that the energy band gap for Cu₃Se₂ is zero and for [Cu₃Se₂]:Zn it is about 0.6eV.•We also investigated reflectivity, refractive index, energy loss and absorption of Cu₃Se₂ and [Cu₃Se₂]:Zn.•The thermodynamical properties of Cu₃Se₂ and [Cu₃Se₂]:Zn compounds are studied.