Published In
Applied Physics Reviews
Document Type
Pre-Print
Publication Date
3-1-2025
Subjects
Thermoelectric materials
Abstract
This is a review of theoretical and methodological development over the past decade pertaining to computational characterization of thermoelectric materials from first principles. Primary focus is on electronic and thermal transport in solids. Particular attention is given to the relationships between the various methods in terms of the theoretical hierarchy as well as the tradeoff of physical accuracy and computational efficiency of each. Further covered are up-and-coming methods for modeling defect formation and dopability, keys to realizing a material's thermoelectric potential. We present and discuss all these methods in close connection with parallel developments in high-throughput infrastructure and code implementation that enable large-scale computing and materials screening. In all, it is demonstrated that advances in computational tools are now ripe for efficient and accurate targeting of the needles in the haystack, which are “next-generation” thermoelectric materials.
Rights
© Copyright the author(s) 2025
Locate the Document
DOI
10.1063/5.0241645
Persistent Identifier
https://archives.pdx.edu/ds/psu/43221
Citation Details
Park, J., Ganose, A. M., & Xia, Y. (2025). Advances in theory and computational methods for next-generation thermoelectric materials. Applied Physics Reviews, 12(1).
Description
This is the author’s version of a work that was accepted for publication. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published as: Advances in theory and computational methods for next-generation thermoelectric materials. Applied Physics Reviews, 12(1).