Abstract
The electronic, magnetic, optical and thermoelectric properties of delafossites XMnO2 (X = Au, Ag, Cu) have been calculated by DFT approach. The monoclinic phase of crystal structures with space group C2/m (12) are taken for the investigation. The band structures and density of states analysis show CuMnO2, AuMnO2 are ferromagnetic materials. The bandgap values of AuMnO2, AgMnO2 and CuMnO2 for up spin channel are 1.67 eV, 2.43 eV and 1.32 eV, respectively. The optical properties are determined in terms of dielectric constants, refractive index, absorption, and other dependent parameters. The absorption of light energy was found from visible to ultraviolet regions which increases their importance for optoelectric applications. In the end, thermoelectric properties are calculated by BoltzTrape Code. The power facter ascertain thermoelectric efficiency which is measured in terms of Seebeck coefficient and electrical conducitivity. The specific heat capacity and other thermodynamic papers are described. Therefore, the transition metals based delafossites are suitable for thermoelectric and optoelectronic applications.
Crystal structures of XMnO2 (X = Ag, Au, Cu) in monoclinic phase (top), and temperature-dependent thermoelectric parameters; Seebeck coefficient and Power factor (bottom). [Display omitted]
•Above room temperature ferromagnetism, and spintronic applications.•Quantum spin of electrons dominant the charge with multifunctional properties.•Exchange mechanism certifies the ferromagnetism by electron spin instead of magnetic ion clustering.•Half metallic ferromagnetism and 100% spin polarization.•Large value of electrical conductivity and ultralow low values of thermal conductivity.