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Theoretical study of structural, electronic and optical properties of novel ternary alloys \(\hbox {MgO}_{1-{x}}{\hbox {Se}}_{{x}}\) (\(x =\)  0.25, 0.50 and 0.75)

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Abstract

We report on the investigation of the structural, electronic, and optical properties of binary compounds (MgO and MgSe) and their ternary \(\hbox {MgO}_{1-{x}}\hbox {Se}_{{x}}\) (\(x=0.25, 0.5, 0.75\)) alloys within the density functional theory based on the full-potential linearized augmented plane wave method as implemented in the WIEN2k code. We have used the revised Perdew–Burke–Ernzerhof generalized gradient approximation (GGA-PBEsol) to calculate the structural properties and analyze the effect of the Se composition on the lattice constant and the bulk modulus of \(\hbox {MgO}_{1-{x}}\hbox {Se}_{{x}}\). The calculated electronic properties by employing the GGA-PBEsol and TB-mBJ approaches show that \(\hbox {MgO}_{1-{x}}\hbox {Se}_{{x}}\) alloys have a direct band gap \(\Gamma \)–\(\Gamma \) for \(x = 0, 0.25, 0.5\) and 0.75, suggesting the possibility of their use in the long wavelength optoelectronic applications. The optical properties such as the real and imaginary parts of the dielectric function, the refractive index, and the reflectivity of \(\hbox {MgO}_{1-{x}}\hbox {Se}_{{x}}\) are computed by using the accurate TB-mBJ potential. The wide band gaps larger than 3.1 eV mean that \(\hbox {MgO}_{1-{x}}\hbox {Se}_{{x}}\) alloys can be used in the applications of the ultraviolet region of the spectrum. Our data for all studied bowing parameters of \(\hbox {MgO}_{1-{x}}\hbox {Se}_{x}\) may serve as references for future experimental studies.

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Authors and Affiliations

  1. Technology Laboratory of Communication, Dr. Tahar Moulay University of Saida, 20000, Saida, Algeria

    B. Khalfallah & A. Bentayeb

  2. Laboratory of Physico-Chemical Studies, Dr. Tahar Moulay University of Saida, 20000, Saida, Algeria

    B. Khalfallah, F. Driss Khodja & A. Bentayeb

  3. Physics Department, Faculty of Sciences, University Dr. Moulay Tahar, Saida, Algeria

    B. Doumi

  4. Institute of Technology, Nour El-Bachir University Center, El-Bayadh, Algeria

    M. Berber & A. Mokaddem

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  1. B. Khalfallah
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  2. F. Driss Khodja
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Correspondence to B. Doumi, M. Berber or A. Mokaddem.

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Khalfallah, B., Khodja, F.D., Doumi, B. et al. Theoretical study of structural, electronic and optical properties of novel ternary alloys \(\hbox {MgO}_{1-{x}}{\hbox {Se}}_{{x}}\) (\(x =\)  0.25, 0.50 and 0.75). J Comput Electron 17, 899–908 (2018). https://doi.org/10.1007/s10825-018-1188-7

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