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      https://www.ias.ac.in/article/fulltext/boms/044/0254

    • Keywords

       

      Density functional theory; optoelectronic; thermoelectric; figure of merits; renewable energy.

    • Abstract

       

      The spinel chalcogenides Zn/CdSc$_2$Se$_4$ are evaluated by first-principle approach to compute optoelectronic and transport characteristics. The formation energy computations favour their thermodynamic stability. The direct bandgaps 1.0 and 0.80 eV are evaluated of the most versatile modified Becke and Johnson potential. The optical spectra have been analysed in terms dielectric constants. The absorption region expands from visible to ultraviolet, which is suitable for optoelectronics. The bandgap-dependent transport characteristics are addressed by classical theory of Boltzmann using BoltzTraP code, and a high figure of merit was noted. Finally, electron density measures the polar covalent bond in Sc-Se and Zn/Cd-Se.

    • Author Affiliations

       

      HIND ALTHIB1 2 TAHANI H FLEMBAN1 2 A I ALJAMEEL3 ABEER MERA4 5 M G B ASHIQ1 2 Q MAHMOOD1 2 BAKHTIAR UL HAQ6 SYED AWAIS ROUF7

      1. Basic and Applied Scientific Research Center, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam 31441, Saudi Arabia
      2. Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam 31441, Saudi Arabia
      3. Department of Physics, College of Science, Imam Mohammad Ibn Saud Islamic University, Riyadh 11623, Saudi Arabia
      4. Physics Department, College of Arts and Science, Prince Sattam Bin Abdulaziz University, Wadi Addawasir 11991, Saudi Arabia
      5. Physics Department, Faculty of Science, Kafrelsheikh University, Kafrelsheikh 33516, Egypt
      6. Advanced Functional Materials and Optoelectronics Laboratory, Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia
      7. Division of Science and Technology, Department of Physics, University of Education, Lahore 54770, Pakistan
    • Dates

       
  • Bulletin of Materials Science | News

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