Theoretical advances in predicting the thermoelectric performance of materials

Abstract Eco-friendly and high-performance thermoelectric materials have proven effective in converting heat energy into electricity. Theoretical methods for understanding the transport mechanisms of electrons and phonons play a vital role in predicting the overall thermoelectric performance of a given material. In this perspective, we review recent advances in theoretical methods for predicting electron and phonon transport properties in materials. In addition, we highlight the various methodologies adopted to estimate the electronic relaxation time and identify challenges and potential directions. The in-depth understanding obtained from these theoretical explorations will lead researchers to rely on computational methods to screen novel thermoelectric materials for economically viable performance.