Journal article
First-principles thermodynamic theory of Seebeck coefficients
Physical review. B, v 98(22), p224101
03 Dec 2018
Abstract
Thermoelectric effects, measured by the Seebeck coefficients, refer to the phenomena in which a temperature difference or gradient imposed across a thermoelectric material induces an electrical potential difference or gradient, and vice versa, enabling the direct conversion of thermal and electric energies. All existing first-principles calculations of Seebeck coefficients have been based on the Boltzmann kinetic transport theory. In this work, we present a fundamentally different method for the first-principles calculations of Seebeck coefficients without using any assumptions of the electron-scattering mechanism, being in contrast to the traditional theory by Cutler and Mott that shows the dependence of the Seebeck coefficient on the scattering mechanisms. It is shown that the Seebeck coefficient is a well-defined thermodynamic quantity that can be determined from the change in the chemical potential of electrons induced by the temperature change and thus can be computed solely based on the electronic density of states through first-principles calculations at different temperatures. The proposed approach is demonstrated using the prototype PbTe and SnSe thermoelectric materials.
Metrics
Details
- Title
- First-principles thermodynamic theory of Seebeck coefficients
- Creators
- Yi Wang - Pennsylvania State UniversityYong-Jie Hu - Pennsylvania State UniversityBrandon Bocklund - Pennsylvania State UniversityShun-Li Shang - Pennsylvania State UniversityBi-Cheng Zhou - Pennsylvania State UniversityZi-Kui Liu - Pennsylvania State UniversityLong-Qing Chen - Pennsylvania State University
- Publication Details
- Physical review. B, v 98(22), p224101
- Publisher
- Amer Physical Soc
- Number of pages
- 8
- Grant note
- DE-FG02-07ER46417 / US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering; United States Department of Energy (DOE) Pennsylvania State University's Institute for CyberScience through the ICS Seed Grant Program ACI-1053575 / NSF; National Science Foundation (NSF) CMMI-1825538 / National Science Foundation (NSF) DE-AC02-05CH11231 / Office of Science of the US Department of Energy; United States Department of Energy (DOE)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000452002900003
- Scopus ID
- 2-s2.0-85057578695
- Other Identifier
- 991021931900804721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Web of Science research areas
- Materials Science, Multidisciplinary
- Physics, Applied
- Physics, Condensed Matter