Mechanical and thermoelectric properties of ZrX 2 and HfX 2 (X = S and Se) from Van der Waals density-functional theory.

Item request has been placed! ×
Item request cannot be made. ×
loading   Processing Request
Read More Add to Saved list
  • Additional Information
    • Source:
      Publisher: Elsevier Science, Inc Country of Publication: United States NLM ID: 9716237 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4243 (Electronic) Linking ISSN: 10933263 NLM ISO Abbreviation: J Mol Graph Model Subsets: MEDLINE
    • Publication Information:
      Original Publication: New York, NY : Elsevier Science, Inc., c1997-
    • Subject Terms:
      Density Functional Theory*; Thermal Conductivity ; Selenium/chemistry ; Electric Conductivity ; Models, Molecular ; Temperature ; Sulfur/chemistry ; Mechanical Phenomena
    • Abstract:
      The structural, mechanical, and thermoelectric characteristics of layered transition metal dichalcogenides MX 2 (M = Zr, Hf; X = S, Se) have been studied using density functional theory along with van der Waals correction. The exchange-correlation functional, enhanced with corrections for van der Waals interactions, has been evaluated for the hexagonal bulk structures of these materials. The analysis of elastic properties reveals that these compounds exhibit brittleness at zero pressure and conform to Born's criteria for mechanical stability. Examination of elastic constants and moduli suggests that the compounds possess reasonable machinability, moderate hardness, and anisotropy in terms of sound velocity. Transport properties, including the Seebeck coefficient, electrical conductivity, thermal conductivity, and power factor, have been computed using the semi-classical Boltzmann theory implemented in the BoltzTraP code. All investigated compounds exhibit excellent thermoelectric performance at high temperatures. This result suggests that our compounds are highly promising candidate for practical utilization in the thermoelectric scope.
      Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
      (Copyright © 2024 Elsevier Inc. All rights reserved.)
    • Contributed Indexing:
      Keywords: Anisotropy; DFT; Mechanical properties; Transition metal dichalcogenides; Transport properties; Van der waals interaction
    • Accession Number:
      H6241UJ22B (Selenium)
      70FD1KFU70 (Sulfur)
    • Publication Date:
      Date Created: 20240618 Date Completed: 20240715 Latest Revision: 20241031
    • Publication Date:
      20241031
    • Accession Number:
      10.1016/j.jmgm.2024.108812
    • Accession Number:
      38889557