First-principles thermodynamic theory of seebeck coefficients

Yi Wang, Yong Jie Hu, Brandon Bocklund, Shunli Shang, Bi Cheng Zhou, Zi Kui Liu, Long Qing Chen

Research output: Chapter in Book/Report/Conference proceedingChapter

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.

Original languageEnglish (US)
Title of host publicationZentropy
Subtitle of host publicationTools, Modelling, and Applications
PublisherJenny Stanford Publishing
Pages211-232
Number of pages22
ISBN (Electronic)9781040118566
ISBN (Print)9789815129441
StatePublished - Aug 23 2024

All Science Journal Classification (ASJC) codes

  • General Engineering
  • General Physics and Astronomy
  • General Chemistry
  • General Agricultural and Biological Sciences
  • General Biochemistry, Genetics and Molecular Biology
  • General Medicine
  • General Chemical Engineering

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