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Defect formation energy for various charge states of point defects in CdGa2S4

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Abstract

DFT studies of electronic structure optical properties and point defects of CdGa2S4 compound using various approaches including the local density approximation and generalized gradient approximation are investigated. The electronic structure calculations carried out using different combinations of exchange correlation functionals and approximations allowed us to determine the band gap according to experimental data without using any correction parameters that were used in various theoretical works. The electronic structure reveals that the top of the valence band and the bottom of the conduction band were localized at the symmetry point Г. This indicates that CdGa2S4 is a direct gap semiconductor. From calculations of the defect formation energy, a stable charge state for each vacancy was determined. Investigation shows that the Ga vacancy in all charge states has a shallow acceptor character. S vacancy in negative charge states has a shallow donor character and in positive charge states it has a shallow acceptor character.

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Funding

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

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Authors and Affiliations

  1. Institute of Physics Ministry of Science and Education Republic of Azerbaijan, Baku, AZ-1143, Azerbaijan

    G. Ibragimov & A. Mustafabeyli

  2. Joint Institute for Nuclear Research, Dubna, Russia, 141982

    A. Abiyev

  3. Western Caspian University, Baku, AZ-1001, Azerbaijan

    A. Abiyev

Authors
  1. G. Ibragimov
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  2. A. Mustafabeyli
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  3. A. Abiyev
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Contributions

Study conception and design ASM, Data collection ASA, analysis and interpretation of results GBI, draft manuscript preparation ASM, GBI. All authors reviewed the results and approved the final version of the manuscript.

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Correspondence to A. Mustafabeyli.

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Ibragimov, G., Mustafabeyli, A. & Abiyev, A. Defect formation energy for various charge states of point defects in CdGa2S4. Indian J Phys 97, 3495–3500 (2023). https://doi.org/10.1007/s12648-023-02685-0

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