Theoretical advances in predicting the thermoelectric performance of materials

Document Type

Article

Publication Date

1-1-2025

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.

Publication Title

2D Materials

Link to Full Text

Share

COinS