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Effect of copper concentration and sulfur vacancies on electronic properties of MoS2 monolayer: a computational study

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Abstract

We investigated the geometrical and electronic properties of copper-doped MoS2 by first principles calculations. The doping is done by Cu substitution with Mo (1 to 4 atoms) accompanied by study of S vacancies. Our outcomes show that the concentration of doping and vacancy of S leads to determine and finely tune the band gap in the range of 0.16 to 1.95 eV. This fine tuning of band gap results due to variation in concentration of impurity, changing dopant site, and production of S vacancies. The resulting arrangements show significant charge redistribution on replacement of local atoms with foreign atoms dictated by electronegativity determined from the Bader analysis. In addition, bonding mechanism occurring due to substitution of foreign elements is discussed. These results give pleasing data regarding fine desired value of the band gap of the MoS2 which helps its utilization in semiconductor and other opto-electronic devices in addition to understanding the electrical conductivity.

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Data availability

The datasets generated and/or analyzed during the current study are available from the corresponding author on reasonable request.

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Acknowledgements

The authors would like to thank University of Malakand KPK and Pakistan Institute of Nuclear Science & Technology Islamabad Pakistan for computational facilities. Finally, I would like to thank my wife for providing useful discussion on writing the manuscript.

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Authors and Affiliations

  1. Theoretical Physics Division, Pakistan Institute of Nuclear Science and Technology (PINSTECH), Nilore, Islamabad, 45650, Pakistan

    Muhammad Tayyab, Akhtar Hussain & Qurat ul Ain Asif

  2. Department of Physics, Faculty of Basic and Applied Sciences (FBAS) International Islamic University (IIU), Islamabad, 44000, Pakistan

    Muhammad Tayyab & Waqar Adil Syed

  3. University of Engineering & Technology, Lahore, Pakistan

    Shafqat Nabi

  4. Department of Physics, Government College University, Allama Iqbal Road, Faisalabad, Pakistan

    Qurat ul Ain Asif

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  1. Muhammad Tayyab
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  2. Akhtar Hussain
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  3. Waqar Adil Syed
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  4. Shafqat Nabi
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  5. Qurat ul Ain Asif
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Contributions

Muhammad Tayyab and Akhtar Hussain performed the material search, computational simulations, and analysis of the data and wrote the manuscript. Waqar Adil Syed, Shafqat Nabi, and Qurat ul Ain Asif remained involve in valuable discussion on the research work.

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Correspondence to Muhammad Tayyab.

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Tayyab, M., Hussain, A., Syed, W.A. et al. Effect of copper concentration and sulfur vacancies on electronic properties of MoS2 monolayer: a computational study. J Mol Model 27, 213 (2021). https://doi.org/10.1007/s00894-021-04834-w

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