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A First-Principles Investigation on Electronic Structure, Optical and Thermoelectric Properties of Janus In2SeTe Monolayer

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Abstract

The Janus two-dimensional (2D) materials have recently demonstrated excellent physical and chemical properties. The electronic, thermoelectric, and optical properties of the Janus In2SeTe monolayer have been investigated using density functional theory (DFT) calculations. Our results revealed the Janus In2SeTe monolayer has a direct bandgap of 1.07 eV, which is desirable and smaller than that of InSe and InTe. The studied optical properties indicate that Janus In2SeTe monolayer has a very good absorbing capability of light from the infrared region to ultraviolet one with a large absorption coefficient. Moreover, the thermoelectric property calculations suggest that the In2SeTe Janus monolayer can be a potential thermoelectric material, with a great electronic figure of merit (\({ZT}_{\mathrm{e}}\)) of 0.97 at 300 K. In addition, the \({ZT}_{\mathrm{e}}\) increases with temperature up to a value of 1.42 at 800 K. Our results revealed the Janus In2SeTe monolayer possesses good properties that could offer the possibility of optoelectronic and energy conversion applications.

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Acknowledgements

The authors acknowledge the support of PPR2-OGI Env (reference PPR2/2016/79) team—Faculty of Sciences and Techniques—Tangier—Morocco—for providing a cloud computing research facility.

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  1. Group of Thin Films and Nanomaterials UAE/U01FST, Faculty of Sciences and Techniques of Tangier, Abdelmalek Essaadi University, 90000, Tangier, Morocco

    Adil Marjaoui, Mohamed Zanouni & Mustapha Diani

  2. Laboratory of Condensed Matter and Interdisciplinary Sciences, Faculty of Sciences, Mohammed V University, 1014, Rabat, Morocco

    Mohamed Ait Tamerd

  3. Laboratory LSIA UAE/U02ENSAH, National School of Applied Sciences of Al Hoceima, Abdelmalek Essaadi University, 32003, Al Hoceima, Morocco

    Achraf El Kasmi

  4. Institute of Engineering Thermophysics, Chinese Academy of Sciences, Beijing, 100190, China

    Achraf El Kasmi

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  1. Adil Marjaoui
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Marjaoui, A., Zanouni, M., Ait Tamerd, M. et al. A First-Principles Investigation on Electronic Structure, Optical and Thermoelectric Properties of Janus In2SeTe Monolayer. J Supercond Nov Magn 34, 3279–3290 (2021). https://doi.org/10.1007/s10948-021-06028-0

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