Density Functional Theory studies of structural, electronic and optical properties of Fluorine Doped Magnesium Hydride
DFT Studies of Structural, Electronic and Optical Properties of F-Doped MgH2
DOI:
https://doi.org/10.54117/gjpas.v1i2.35Keywords:
DFT, MgH2, Fluorine, Doping, Solar cellAbstract
In order to overcome the disadvantages of magnesium hydride (MgH2) towards its applications in solar cell science and technology, doping with non-metals such as Fluorine (F) doping is a promising approach to tune its large band gap. In order to expose the hidden potential in F doped MgH2, details analysis of electronic and optical absorptions is needed. Theoretical calculations of structural, electronic and optical properties of F doped MgH2 are studied using first-principles approach within density functional theory (DFT) framework. The calculated lattice constants with PBE-GGA are in better agreement with experimental result. The bandgap value of 3.34 eV for the undoped MgH2 is close to experimental value. When one atom of F is introduced into MgH2 at Mg site, the doping effects modified the band gap from 3.34 to 2.72 eV. Also, by introducing one atom of F to H site, the band gap value reduced to 1.59 eV. Our findings confirmed that non-metal doping narrow the energy band gap of semiconductor materials. The results of optical absorptions indicate that F doped MgH2 at H has strong absorption behavior in the visible light frequency, which depicts its suitability for solar cell applications.
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