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First principle study of opto-electronic and thermoelectric properties of Zintl Phase XIn2Z2 (X = Ca, Sr and Z = As, Sb)

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Abstract

In the realm of DFT, the optoelectronic and thermoelectric properties of Zintl phase XIn2Z2 (X = Ca, Sr and Z = As, Sb) compounds are studied in P63/mmc symmetry. The estimated structural properties are well agreement with the experimental work. Their cohesive energy and enthalpy demonstrate the thermodynamic stability of these compounds. X In2As2 compounds are direct bandgap semiconductors at Г symmetry, XIn2Sb2 compounds are indirect bandgap semiconductors at M symmetry, according to electronic characteristics. The direct bandgap values range from 0.209 to 0.894 eV, whereas the indirect bandgaps lies in rang of 0.211–0.281 eV. With the replacement of As with Sb, not only the transition of bandgap occurs from direct to indirect and also decrease the bandgap of the understudy compounds. All of the substances are optically active in the infrared range of the electromagnetic spectrum, based on their optical properties. The optical characteristics suggest that they could be employed in optoelectronic devices. Due to low band gap and high value of ZT of the compound SrIn2Sb2; it is more suitable for thermoelectric applications then the rest compounds. The thermoelectric properties indicate that they are helpful as active thermoelectric materials in the fields of thermoelectric cooling, thermoelectric power production for wearable systems, thermoelectric Peltier micro coolers, and thermoelectric generation, as well as nano-thermocouples.

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Acknowledgements

The authors express their gratitude to Princess Nourah bint Abdulrahman University Researchers Supporting Project (Grant No. PNURSP2022R70), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.

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Authors and Affiliations

  1. Department of Physics, College of Science, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi Arabia

    H. A. Alburaih

  2. Department of Physics, Khwaja Fareed University of Engineering and Information Technology, Abu Dhabi Road, Rahim Yar Khan, 64200, Pakistan

    Salma Aman & Naseeb Ahmad

  3. Department of Physics, University of Malakand, Chakdara, Dir (Lower), 18800, KP, Pakistan

    Shahid Mehmood & Zahid Ali

  4. Center for Computational Materials Science, University of Malakand, Chakdara, Dir (Lower), 18800, KP, Pakistan

    Shahid Mehmood & Zahid Ali

  5. Department of Physics, The Government Sadiq College Women University, Bahawalpur, 63100, Pakistan

    Syeda Rabia Ejaz

  6. University of Education, Lahore, Dera Ghazi Khan Campus, D. G. Khan, 32200, Pakistan

    Rabia Yasmin Khosa

  7. Department of Physics, Sakarya University, Sakarya, Turkey

    M. S. Al-Buriahi

  8. Department of Physics, College of Science, Jouf University, P.O.Box:2014, Sakaka, Saudi Arabia

    Z. A. Alrowaili

  9. Department of Physics, Government Graduate College, Taunsa Sharif, 32100, Pakistan

    Hafiz Muhammad Tahir Farid

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  1. H. A. Alburaih
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  2. Salma Aman
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  3. Shahid Mehmood
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Correspondence to Salma Aman.

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Alburaih, H.A., Aman, S., Mehmood, S. et al. First principle study of opto-electronic and thermoelectric properties of Zintl Phase XIn2Z2 (X = Ca, Sr and Z = As, Sb). Appl. Phys. A 128, 451 (2022). https://doi.org/10.1007/s00339-022-05582-1

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