Computational Simulations of Thermoelectric Transport Properties

This review examines computational simulations of thermoelectric properties, such as electrical conductivity, Seebeck coefficient, and thermal conductivity. With increasing computing power and the development of several efficient simulation codes for electronic structure and transport properties calculations, we can evaluate all the thermoelectric properties within the first-principles calculations with the relaxation time approximation. This review presents the basic principles of electrical and thermal transport equations and how they evaluate properties from the first-principles calculations. As a model case, this review presents results on Bi2Te3 and Si. Even though there is still an unsolved parameter such as the relaxation time, the effectiveness of the computational simulations on the transport properties will provide much help to experimental scientist researching novel thermoelectric materials.