Investigation of first principle thermoelectric properties of compound semiconductor

We analyze relevant electronic and transport properties of several different compound semiconductors, Cu$_{2}$ZnSnX$_{4}$, (X = S, Se, Te), Cu$_{2}$CdSnSe$_{4}$, and Cu$_{3}$SbM$_{3}$, (M = Se, S) to assess their potential as thermoelectric materials. Using density functional theory and Boltzmann transport equations, we determine Seebeck coefficients, conductivities, and power factors for each compound. To assess their potential application as thermoelectrics, we calculated a simple measure: ``maximum'' thermoelectric figure of merit, $ZT_{max}$ at experimentally amenable doping levels. We compared this with results for other well known bulk thermoelectrics (Bi$_{2}$Te$_{3}$ and SrTiO$_{3})$. However, our calculations indicate that it is not possible to reach ZT values higher than 1, so that these materials to be competitive with other materials for power generation and refrigeration applications.