Research Projects

The study aims to investigate the correlation between topological properties and thermoelectric properties using first-principles theoretical methods. The research will focus on two-dimensional layered topological insulators, such as quantum spin Hall insulators, which have not been thoroughly investigated. The conversion efficiency of a TE material is defined as zT = S2T/?(?e + ?ph), where S is the Seebeck coefficient or thermopower, T is the absolute temperature, ? is the electrical resistivity, and ?e and ?ph are the electronic and phonon components of the total thermal conductivity ?, respectively. The project will report a theoretical model to help discover two-dimensional thermoelectric materials with higher zT values compared to current reported values. The additional presence of topological properties in narrow band gap semiconductors may enhance the efficiency of thermoelectric materials by adding the effects of layer thickness, layer orientation, strain, and external field. The starting target material will be 1T?-WTe2 with and without strain, where a quantum spin Hall phase will be studied. The study will use density functional theory (DFT) and density functional perturbation theory and Boltzmann transport theory to study electronic topological Berry phase, electronic band structure, structural and thermoelectric properties. The model will be applied to other topological materials and create a data-base for experimentalists to ease the discovery in this domain.