Electronic Structure, Lattice Dynamics and Thermoelectric Properties of PbTe from First-Principles Calculation

The electronic structure and the lattice dynamics of lead telluride (PbTe) are investigated by using the density functional theory. The thermoelectric properties are then calculated using the semi-classical Boltzmann theory. Moreover, the relationships among the thermoelectric properties, the electronic structure and the lattice dynamics are also studied. Some strategies aiming at optimizing the thermoelectric properties are proposed. The related theoretical calculations therefore give a valuable insight on how to further enhance the thermoelectric properties of PbTe.