Academic Projects

In this work, we computationally explored the structural, mechanical, electronic, optical and thermoelectric properties of Ca2VInO6 oxide double perovskite using density functional theory based on WIEN2k code. The compound have a perfect cubic symmetry with space group Fm-3m (225). The mechanical properties show that Ca2VInO6 is ductile. The analysis of electrical properties reveal that Ca2VInO6 exhibit an indirect bandgap, with values of 2.362 eV. The optical properties are in investigated through the dielectric function, absorption coefficient, optical conductivity, reflectivity and refractive index. These properties demonstrate a significant response in the ultraviolet and visible regions, making the material suitable for photocell and optoelectronic device applications. Finally, thermoelectric properties such as power factor, electrical conductivity, thermal conductivity, Seebeck coefficient and figure of merit were calculated using BoltztraP code. At room temperature, the estimated values of the figure of merit is 0.83 for Ca2VInO6. These values indicate that Ca2VInO6 is a promising candidate for thermoelectric device applications.

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