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Abstract

The effect of C dopant on the electronic structure and thermoelectric properties of SnSe has been studied using density functional theory (DFT) and by solving the Boltzmann transport equation (BTE). We found that the substitution of C into the Sn site creates a strongly localized defect state with a sharp density for the state peak. This strong modification of band structure reduces the band gap from 0.61 eV to 0.42 eV. It was found that the maximal Seebeck coefficient can be enhanced up to 17.1% and the maximal temperature reduces from 525 K to 280 K. These behaviors can be understood using the Mott equation and Goldsmid – Sharp relation.



Author's Affiliation
  • Ho Van Binh

    Google Scholar Pubmed

  • Nguyen Huynh Tuan Anh

    Google Scholar Pubmed

  • Do Duc Cuong

    Email I'd for correspondance: ddcuong@hcmus.edu.vn
    Google Scholar Pubmed

Article Details

Issue: Vol 25 No 4 (2022)
Page No.: 2608-2613
Published: Jan 20, 2023
Section: NATURAL SCIENCES
DOI: https://doi.org/10.32508/stdj.v25i4.3949

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Creative Commons License

Copyright: The Authors. This is an open access article distributed under the terms of the Creative Commons Attribution License CC-BY 4.0., which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

 How to Cite
Binh, H. V., Tuan Anh, N. H., & Cuong, D. D. (2023). Enhancement of the Seebeck Coefficient of C doped SnSe: First Principles Study. VNUHCM Journal of Science and Technology Development, 25(4), 2608-2613. https://doi.org/https://doi.org/10.32508/stdj.v25i4.3949

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