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Density functional theory-based quantum-computational analysis on the strain-assisted phononic, electronic, photocatalytic properties and thermoelectric performance of monolayer Janus SnSSe

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Abstract

Proposal of hydrogen production as an alternative energy source via water dissociation is one of the possible ways forward to cope with the challenge of continuous decline of conventional energy sources and its environmental hazards. Besides, in this regard, low-cost photocatalyst with improved energy efficiency is highly desirable. On the other hand, materials with pronounced thermoelectric performance are promising candidates for thermoelectric source of alternative energy applications. Hereby, we report on the strain-assisted calculated phononic and electronic properties, thermoelectric performance and photocatalytic capacity of monolayer transition-metal dichalcogenide (TMDC) SnSSe. For the first-principles quantum computations based on density functional theory, we employed PBE (Perdew–Burke–Ernzerhof) exchange correlation functional. To account for the interatomic van der Waals Forces and empirical dispersion correction, we used the method of Grimme DFT-D2. As strain is one of the most suitable techniques on tuning the chemical and physical performance of materials for promising renewable energy demands, hereby, we present a theoretical proposal on the strain-assisted tuning on the electronic properties and photocatalytic performance of monolayer SnSSe TMDC. Besides, we confirm the stability of the material with and without strain through quantum calculations of phononic spectrum. Moreover, to predict on the thermoelectric performance of the materials, we report on the calculated temperature-dependent Seebeck effect, power factor, electrical and thermal conductivity, and figure of merit. The suitability of oxidation regarding the photocatalytic performance of the materials based on valence and conduction energy band edge potentials is guaranteed at pH = 0.

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Authors and Affiliations

  1. Institute of Physics, Gomal University, Dera Ismail Khan, Pakistan

    Hussain Ali

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

    Muhammad Farooq, Fawad Khan & Sheraz Ahmad

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

    Fawad Khan & Sheraz Ahmad

  4. Department of Physics, Abbottabad University of Science and Technology, Abbottabad, Pakistan

    Bin Amin

  5. Department of Physics, Faculty of Engineering and Applied Sciences, Riphah International University, I-14 Campus Islamabad, Islamabad, Pakistan

    Sikander Azam & Azmat Iqbal Bashir

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  1. Hussain Ali
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Correspondence to Sikander Azam or Azmat Iqbal Bashir.

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The authors declare that they have no known competing financial interests or personal conflict of interest that could have appeared to influence the work reported in this paper.

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Azmat Iqbal (PhD) declare on behalf of all the authors, that the work is not submitted to any other journal at this stage. The work is original and is not published elsewhere. The work is an expansion in view of previous and ongoing research in the field. The references to the earlier work reported by others are given as correctly as possible. Proper acknowledgement to others work is given wherever applicable. All the authors contributed in the research work.

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Ali, H., Farooq, M., Khan, F. et al. Density functional theory-based quantum-computational analysis on the strain-assisted phononic, electronic, photocatalytic properties and thermoelectric performance of monolayer Janus SnSSe. Appl. Phys. A 128, 553 (2022). https://doi.org/10.1007/s00339-022-05690-y

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