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DFT calculations on ZnO1−x compounds for optoelectronic applications

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Abstract

The \({\text{ZnO}}_{{1 - {\text{x}}}}\) compounds were studied theoretically using the full-potential linearized augmented plane wave (FP-LAPW) method in the modified Becke–Johnson (mBJ) technique. The TB-mBJ scheme yields accurate description of the ground state properties better than PBE-GGA approximation. The site preference and the relative stability of the defects in the \({\text{ZnO}}_{{1 - {\text{x}}}}\) compounds were studied in detail. The effect of oxygen defects on structural, compressive parameters, electronic structure and optical properties of zinc oxide was examined. The X-ray absorption (XAS) and emission (XES) spectra of the O K-edge were investigated to explore the electronic structures of \({\text{ZnO}}_{{1 - {\text{x}}}}\) compounds. The dielectric functions, absorption, reflectivity, energy loss function and optical conductivity spectra of \({\text{ZnO}}_{{1 - {\text{x}}}}\) compounds were evaluated and analyzed in detail. This study shows a significant rising in optical conductivity in the visible range, and consequently, \({\text{ZnO}}_{{1 - {\text{x}}}}\) compounds lead a way to the realization of photodetectors more sensitive in the visible region.

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Acknowledgements

The authors gratefully acknowledge Qassim University represented by the Deanship of Scientific Research on the material support for this research under the number 5148-alrasscac-2018-1-14-S during the academic year 2018.

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Authors and Affiliations

  1. Laboratoire Matériaux, Molécules et Applications, Institut Préparatoire aux Etudes Scientifiques et Techniques, University Carthage, 2075, La MarsaTunis, Tunisia

    W. Ouerghui

  2. Department of Physics, College of Science and Arts, Qassim University, Ar-Rass, Buraydah Postcode, 51921, Saudi Arabia

    W. Ouerghui, M. S. Alkhalifah & H. Ben Abdallah

  3. Laboratoire de Physique de La Matiere Condensée, Département de Physique, Faculté Des Sciences de Tunis, University El Manar, Tunis, Tunisia

    H. Ben Abdallah

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  1. W. Ouerghui
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Ouerghui, W., Alkhalifah, M.S. & Abdallah, H.B. DFT calculations on ZnO1−x compounds for optoelectronic applications. J Comput Electron 20, 467–479 (2021). https://doi.org/10.1007/s10825-020-01645-9

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