Journal
SOLID STATE COMMUNICATIONS
Volume 252, Issue -, Pages 22-28Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2017.01.005
Keywords
2D Monolayer; Ab-initio approach; Electronic properties; Optical properties
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The single-layer atomic sheet of magnesium fluoride (MgF2) having 1H and 1T phase structure (hexagonal and tetragonal phase) has been calculated by density functional theory (DFT). Further, we have investigated the structural, electronic and optical properties such as frequency dependent dielectric function, absorption spectra, energy loss spectra, reflectivity, refractive index and optical conductivity of monolayer MgF2 for the direction of parallel and perpendicular electric field polarizations. Our results suggest that monolayer MgF2 provides promising applications in anti-reflection coatings, high-reflective systems and in opto-electronic materials.
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