First Principles Study of Semiconducting Heusler Alloys for High Temperature Thermoelectric Applications

An important topic of research pertaining to global environmental pollution and warming, energy demand, availability, and reliability is the creation of efficient alternative energy sources. In this context, thermoelectric materials can be a promising alternative energy source for power generation. Nonetheless, energy source efficiency is a constant problem, and efforts to increase it have been ongoing. To increase conversion efficiency in thermoelectric power generation, either novel materials are sought out or the properties of existing materials are adjusted. In condensed matter physics and materials research, the density functional theory (DFT) is the most used technique for examining a compound's ground state electronic structure. Density functional perturbation theory (DFPT) or the supercell and finite displacement approach (also known as the direct method) can be used to determine the phonon spectrum. Phonons are necessary to explain dynamical stability, the lattice component of thermal conductivity, thermal expansion, and other characteristics. The phonon dispersion provides information about whether a compound is dynamically stable in a certain crystal structure, which is useful when looking for novel materials. This provides an initial concept for screening a material for use.