Computational Study of the Structural, Electronic and Optical Properties of Cubic Phase Y2MgX4 (X = S, Se and Te) Metal Chalcogenide Compounds
Keywords:
Y2MgX4, Metal-chalcogenides, DFT, ApproximationsAbstract
In this work, first principles density functional theory (DFT) was employed to gain computational insight into ground state, electronics and optical properties of Y2MgX4(X = S, Se, and Te) metal chalcogenides. The result of ground state properties reveals that Y2MgX4 compounds are mechanically and dynamically stable against mechanical distortions. Electronic properties determined using the generalized gradient approximation (GGA) and Tran-Blaha (meta-GGA) functional, shows that Y2MgX4 compounds are semiconductor materials. The chalcogenides atoms considerably engineered the band gap from Sulphur to Tellurium atoms. For the optical properties, Greens function (GW) was employed for the calculation of optical band gap. The Bether-Salpeter equation (BSE) applied together with GW to compute the frequency-dependent dielectric function and absorption coefficient. The estimated optical band gap from the BSE calculations are 2.35 eV, 2.02 eV and 1.12 eV and that of the meta-GGA are 2.65 eV, 2.15 eV and 1.19 eV for Y2MgS4, Y2MgSe4, and Y2MgTe4 metal chalcogenides respectively. The results from the two calculation are comparable. Both calculations suggest that Y2MgX4 compounds are semiconductor materials and are suitable candidates for energy conversion applications.Downloads
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