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Structural, Electronic and Thermoelectric Properties of Pb1−xSnxTe Alloys

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Abstract

The structural, electronic and thermoelectric properties of Pb1−xSnxTe (x = 0, 0.25, 0.5, 0.75, 1) alloys are investigated using density functional theory and the semi-classical Boltzmann transport theory. Both PbTe and SnTe binary alloys exhibit a semiconducting behavior with narrow direct bandgaps of 0.114 eV and 0.107 eV, respectively, at the L high-symmetry point. However, the alloying of Sn over Pb in PbTe alloy shows diverse electronic properties from a zero bandgap to 0.0833 eV depending upon the Pb/Sn concentrations. The p-type of PbTe is found to have a maximum Seebeck coefficient of 343.14 μV/K at 300 K, whereas the n-type of SnTe shows a peak of 246.32 μV/K at 300 K. The p-type of PbTe and n-type of SnTe exhibit the highest power factors of 119.76 × 10−3 Wm−1 K−2 and 148.32 × 10−3 Wm−1 K−2, respectively, at 900 K among all Pb1−xSnxTe alloys. However, Pb0.5Sn0.5Te alloy also shows a reasonably significant Seebeck coefficient and power factor for both the p- and n-type dopings. The interesting thermoelectric properties of these Pb1−xSnxTe alloys show high potential towards high thermoelectric efficiency and device applications.

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Acknowledgments

This work was supported by Arkansas NASA EPSCOR Research Infrastructure Development (RID) grant number 002276-00001A. The calculations were performed at the Arkansas High Performance Computing Center at the University of Arkansas.

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Authors and Affiliations

  1. Physics Department, University of Arkansas, Fayetteville, AR, 72701, USA

    Abhiyan Pandit & Bothina Hamad

  2. Microelectronics and Photonics Graduate Program, University of Arkansas, Fayetteville, AR, 72701, USA

    Raad Haleoot

  3. Department of Physics at the College of Education, University of Mustansiriyah, Baghdad, 10052, Iraq

    Raad Haleoot

  4. Physics Department, The University of Jordan, Amman, 11942, Jordan

    Bothina Hamad

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  1. Abhiyan Pandit
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Pandit, A., Haleoot, R. & Hamad, B. Structural, Electronic and Thermoelectric Properties of Pb1−xSnxTe Alloys. J. Electron. Mater. 49, 586–592 (2020). https://doi.org/10.1007/s11664-019-07715-4

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