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Thermoelectric properties of the hexagonal- and square-shaped monolayers of ZnO

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Abstract

Two-dimensional thermoelectric materials have been extensively explored in recent years for their potential to recycle waste heat into clean energy. Herein, we investigate the thermoelectric properties of hexagonal- and square-shaped monolayers of ZnO for renewable energy applications. These monolayers have been originated from the 110- and 011-facets of β-BeO type structured ZnO (β-BeO-ZnO). To execute this study, the electronic structures of these monolayers have been obtained within the framework of density functional theory (DFT). The results of electronic structures have been used to obtain the thermoelectric properties against chemical potential and temperature using the semi-classical Boltzmann transport theory (BTT). The high electrical conductivities and substantial Seebeck coefficient equivalent to 1500 μV/K have been recorded for 110-monolayer and 2716.75 μV/K for 011-monolayer. As a result, large thermoelectric power factors (PF) of magnitude 7.96 × 1010 W/mK2s at  0.49 eV for 110- monolayer and 4.63 × 1010 W/mK2s at  1.83 eV recorded for 011-monolayer. The PF of these monolayers has experienced a linear increase with the rise in temperature. Moreover, the thermoelectric figure-of-merit (zT) values have been recorded as ~ 1.02 and ~ 1 for 110- and 011-monolayer. The zT of 011-monolayer has been found to decrease for an increase in temperature beyond 450 K whereas zT of 110-monolayer has been found insensitive to change in temperature. This reveals the potential of ZnO monolayers (110-monolayer in particular) for applications in high-temperature thermoelectric devices.

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Data availability statement

This manuscript has associated data in a data repository. [Authors’ comment: The data that support the findings of this study are available from the corresponding author upon reasonable request.]

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Acknowledgements

The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through the General Research Program under Grant No. G.R.P/67/42.

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Authors and Affiliations

  1. Advanced Functional Materials and Optoelectronics Laboratory (AFMOL), Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia

    Bakhtiar Ul Haq & S. AlFaify

  2. Center for High Energy Physics, University of the Punjab, Quaid-E-Azam Campus, Lahore, 54590, Pakistan

    R. Ahmed

  3. Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310, Johor, Malaysia

    R. Ahmed

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  1. Bakhtiar Ul Haq
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Correspondence to Bakhtiar Ul Haq.

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Ul Haq, B., AlFaify, S. & Ahmed, R. Thermoelectric properties of the hexagonal- and square-shaped monolayers of ZnO. Eur. Phys. J. Plus 136, 794 (2021). https://doi.org/10.1140/epjp/s13360-021-01777-2

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