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      Permanent link:
      https://www.ias.ac.in/article/fulltext/boms/045/0167

    • Keywords

       

      Density functional theory; spin-orbit coupling; figure of merit; thermoelectric materials.

    • Abstract

       

      A tin–bismuth–telluride material was confirmed as an efficient and harmless material in thermoelectric applications by the results obtained from the density functional theory. The calculations were carried out using the FPLAPW method with Wien2k code. This is the classic thermoelectric material used in refrigeration and thermoelectric generators due to its high Seebeck coefficient value and low thermal conductivity. Here Tin is replaced in parent SnTe by bismuth as various doping concentrations. The spin-orbit coupling was used in both electronic and thermoelectric properties calculations. Also we discussed mechanical properties of Sn$_{(1–x)}$Bi$_x$Te (x = 0, 0.125, 0.25, 0.5, 0.75, 0.875 and 1) materials. The result confirms that all the doped materials are ductile in nature and parent SnTe is of brittle nature. Here we have discussed the results on both spin-orbit coupling (SOC) and non-SOC calculations in thermoelectric properties. Changes occurred in band structure, and density of states according to SOC and non-SOC calculations were clearly explained. Also, the calculations of Seebeck coefficient, electrical conductivity with relaxation time, power factor,electronic thermal conductivity and figure of merit were made with SOC and without SOC over the temperature range of 300–1000 K. From the results, it was obtained that, within the SOC calculations, thermoelectric properties of the studied materials were enhanced at high temperature.

    • Author Affiliations

       

      M MUTHUMARI1 M MANJULA1 2 K PRADHEEPA1 MALIK MAAZA3 4 PANDIYARASAN VELUSWAMY2 3 4 5

      1. Department of Physics, Sathyabama Institute of Science and Technology, Chennai 600119, India
      2. SMart and Innovative Laboratory for Energy Devices (SMILE), Indian Institute of Information Technology Design and Manufacturing (IIITDM), Chennai 600127, India
      3. UNESCO-UNISA Africa Chair in Nanosciences and Nanotechnology Laboratories (U2AC2N), College of Graduate Studies, University of South Africa (UNISA), PO Box 392, Pretoria, South Africa
      4. Nanosciences African Network (NANO AFNET), Material Research Department (MRD), iThemba LABS-National Research Foundation, PO Box 722, Western Cape, South Africa
      5. Department of Electronics and Communication Engineering, Indian Institute of Information Technology Design and Manufacturing (IIITDM), Chennai 600127, India

    • Dates

       
      Published
      29 August 2022
      Manuscript received
      20 December 2021
      Accepted
      3 May 2022
      Final version published online
      29 August 2022

  • Bulletin of Materials Science | News

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    • Editorial Note on Continuous Article Publication

      Posted on July 25, 2019

      Click here for Editorial Note on CAP Mode

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