A review of recent progress in thermoelectric materials through computational methods

• Published in: Materials for renewable and sustainable energy Vol. 9; no. 3; pp. 1 - 22
• Main Authors: Gutiérrez Moreno, J. Julio, Cao, Jiang, Fronzi, Marco, Assadi, M. Hussein N.
• Format: Journal Article
• Language: English
• Published: Cham Springer International Publishing 01-09-2020; Springer Nature B.V; SpringerOpen
• Subjects: Chemistry and Materials Science; Computer applications; Computer simulation; Density functional theory; DFT + U; Electron transport; Energy consumption; Energy sources; Fossil fuels; Heterostructures; Materials Science; Phonon dispersion; Renewable and Green Energy; Renewable energy sources; Review Paper; Software; Thermoelectric materials; Transport phenomena; Thermoelectric materials; Density functional theory; DFT; Transport phenomena; Phonon dispersion; Heterostructures
• ISSN: 2194-1459; 2194-1467
• DOI: 10.1007/s40243-020-00175-5

Reducing our overwhelming dependence on fossil fuels requires groundbreaking innovations in increasing our efficiency in energy consumption for current technologies and moving towards renewable energy sources. Thermoelectric materials can help in achieving both goals. Moreover, because of recent advances in high-performance computing, researchers more increasingly rely on computational methods in discovering new thermoelectric materials with economically feasible performance. In this article, significant thermoelectric materials discovered through these computational methods are systematically reviewed. Furthermore, the primary computational tools that aid the design of the next-generation thermoelectric materials are introduced and discussed. These techniques include various levels of density functional theory, electronic transport simulations, and phonon calculations.