The Department of Physics at the College of Education for Pure Sciences examined a master's thesis regarding a theoretical study of the optoelectronic and thermoelectric properties of the half-metallic perovskite compounds CsVN3 and KScO3.
The thesis, presented by researcher Alia Sadiq Jaafar Musa, aims to conduct a comprehensive theoretical study of the structural, electronic, magnetic, and thermoelectric properties of the CsVN3 and KScO3 perovskite compounds using Density Functional Theory (DFT). The study involves analyzing structural stability, electronic structure, and magnetic properties; evaluating thermoelectric transport coefficients—including the Seebeck coefficient, electrical conductivity, thermal conductivity, and the figure of merit (ZT); and investigating half-metallic behavior and spin polarization at the Fermi level. It also assesses the potential for utilizing these compounds in spintronics and thermoelectric energy conversion applications.
The results demonstrated that CsVN3 and KScO3 exhibit half-metallic characteristics, with one spin channel displaying semiconducting behavior and the other showing metallic behavior. The equilibrium lattice constants were found to be 4.15 Å for CsVN3 and 4.2 Å for KScO3, while the total magnetic moments were 3 μB and 2 μB, respectively. Furthermore, calculations revealed that both compounds possess indirect energy gaps and that increasing the lattice constant leads to a reduction in the energy gap between the conduction and valence bands. The study also demonstrated that the two compounds possess a high capacity for ultraviolet (UV) light absorption, making them promising materials for optoelectronic applications—particularly UV detectors and UV-absorbing coatings—while also exhibiting thermal stability, as evidenced by calculations regarding formation energy, phonon properties, and mechanical characteristics.
Furthermore, the study identified potential avenues for the further development of these compounds by investigating the effects of pressure, strain, electric fields, and crystalline defects, as well as by examining thin films and superlattices; it also proposed experimentally validating the theoretical findings through the synthesis of the compounds and a comparison of experimental results with theoretical calculations

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