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Study on graphene-like monolayer ZnS1−xOx: structural and optoelectronic properties

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Abstract

In the present work, we have investigated the structural, electronic and optical features of ZnS1−xOx graphene-like monolayer's for different x values compositions (0, 0.25, 0.5, 0.75 and 1) using the modified Becke–Johnson approach calculations within the framework of the density functional theory (DFT). The lattice parameter has been determined and found to deviate from Vegard’s law for the ZnS1−xOx monolayer. The electronic band structure has been explored where the band gap energy has been found to be non-zero and direct in nature. This makes our material useful for optoelectronic devices. Besides, the optical spectra of the real and imaginary parts of the dielectric function along with the refractive index have all been addressed and found to be in good accordance with previous works reported for ZnS and ZnO monolayer's.

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Authors and Affiliations

  1. Laboratoire de Biotechnologies Végétales et Ethnobotanique, Faculté des Sciences de la Nature et de la Vie, Université de Bejaia, 06000, Bejaia, Algeria

    Karima Bouguerra & Ali Aksas

  2. Département de Physique, Faculté des Sciences et des Sciences Appliquées, Université de Bouira, 10000, Bouira, Algeria

    Karima Bouguerra

  3. Materials Science and Informatics Laboratory, Faculty of Science, University of Djelfa, 17000, Djelfa, Algeria

    Ahmed Gueddim

  4. Laboratoire d’Optoélectronique et Composants, Département de Physique, Université Ferhat-Abbès, 19000, Sétif, Algeria

    Samir Zerroug

  5. Laboratory of Materials Physics and Its Applications, University of M’sila, 28000, M’sila, Algeria

    Nadir Bouarissa

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  1. Karima Bouguerra
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Correspondence to Nadir Bouarissa.

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Bouguerra, K., Aksas, A., Gueddim, A. et al. Study on graphene-like monolayer ZnS1−xOx: structural and optoelectronic properties. Theor Chem Acc 140, 161 (2021). https://doi.org/10.1007/s00214-021-02858-2

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