(199i) Theoretical Study of a High Performance Thermoelectric Material: Stanene

Improving the efficiency of power generation while reducing the amount of energy waste is a crucial step towards sustainability. High performance thermoelectric materials with the capability of converting waste heat to electricity are a potential solution to move away from an energy crisis. In recent years, the research towards finding new candidates for such applications has gone to great lengths. Specifically, the reduction of low-dimensional materials to the nanoscale has produced fascinating results regarding the improvement of thermoelectric performance. In this study, we investigate the enhancement of the thermoelectric figure of merit for stanene between nanoribbon form and the bulk using first-principles calculations. The thermopower properties were calculated using combined first-principles calculations and Boltzmann transport theory within the relaxation time approximation calculated from deformation potential theory. We find that bulk stanene exhibits a thermoelectric figure of merit that is near half of unity at the optimum doping level. We propose that the thermoelectric capabilities of stanene are enhanced further for armchair and zigzag edged nanoribbon structures.