First-Principles Computations to Examine the Phonon, Electronic, Thermoelectric, and Optical Characteristics of the Novel Half-Heusler Alloy KVN
摘要
Materials that are highly sought after are those capable of functioning well in spintronic devices while also converting heat into electricity with outstanding efficiency. First-principles calculations are used to look at the optical, electronic, mechanical, thermoelectric, and structural parts of KVN half-Heusler compounds. We derive these from the density functional theory, which applies to both the bulk and the monolayer. The equilibrium lattice constant is 6.38 Å for bulk material and 7.49 Å for monolayer material. The electronic structure analyses reveal that the alloy KVN exhibits a half-metallic characteristic. It has an indirect band gap of 0.82 eV in PBE-GGA and 1.06 eV in hybrid functional in the spin-down channel (bulk). The monolayer exhibits a band gap of 0.58 eV in PBE-GGA and 0.76 eV in hybrid functional. The alternative spin channel exhibits metallic characteristics. The spin polarization is fully realized at the Fermi level, and the total magnetic moment is 3 μB, in accordance with the Slater-Pauling rule (Zt-8). We assessed the thermoelectric characteristics of the KVN alloy using Boltzmann transport theory with a constant relaxation period and the Slack equation, respectively. The figure-of-merit value for the KVN alloy is 0.75, showing its potential for future thermoelectric applications. We also look into the optical properties because the way one spin channel behaves in a semiconductor suggests it could be used in optoelectronic devices. The findings indicate that this structure has promise for use in spintronics.