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Ab initio study of effect of Se vacancies on the electronic and thermoelectric properties of the two-dimensional Mo\(Se_2\) monolayer

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Abstract

The effect of Se vacancies on the electronic and transport properties of Mo\(Se_2\) monolayer is studied using the density functional theory (DFT) and semi-classical Boltzmann transport theory. The calculated results show that the introduction of vacancies in the lattice results in the creation of dangling states in the gap region between conduction band minimum and valance band maximum. As a result, the band gap of the monolayer show decreased values. The transport properties of the monolayer are also greatly affected by the vacancies in the lattice. The power factor of the monolayer show decreased values with the introduction of vacancies in the lattice.

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Acknowledgements

This work was funded by the Deanship of Scientific Research (DSR), King Abdulaziz University, Jeddah, under grant No. (130-222-D1440). The authors, therefore, acknowledge with thanks DSR technical and financial support. Ranjan Kumar is also thankful to King Abdulaziz University\('\)s High-Performance Computing Center (Aziz Supercomputer)(http://hpc.kau.edu.sa) for providing computational resources.

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  1. Physics Department, Faculty of Science, King Abdulaziz University, P. O. Box 80203, Jeddah, 21589, Saudi Arabia

    Ranjan Kumar

  2. Department of Physics, Panjab University, Chandigarh, 160014, India

    Ranjan Kumar

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Correspondence to Ranjan Kumar.

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Kumar, R. Ab initio study of effect of Se vacancies on the electronic and thermoelectric properties of the two-dimensional Mo\(Se_2\) monolayer. Appl. Phys. A 127, 635 (2021). https://doi.org/10.1007/s00339-021-04780-7

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  • DOI: https://doi.org/10.1007/s00339-021-04780-7

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