First-principles calculations to investigate electronic structure and optical properties of 2D MgCl2 monolayer

In the present work, we have concentrated on structural, electronic, and optical properties of single-layer phase MgCl2. When bulk MgCl2 reduces to monolayer form, then it exhibited indirect direct bandgap transformation. The result indicates that exhibits insulating characteristics with a 7.377 eV whereas its form has an 7.02 eV. It means when reducing dimensionally materials than significantly increased. been investigated using DFT within random approximation. calculated refractive index values are very near water, which material will be transparent material. Also, absorption coefficient is found high in ultraviolet (UV) region. From properties, out-of-plane (E?Z) direction polarizations shifted towards higher photon energy as compared in-plane (E||X) direction. profile, along different therefore shows anisotropic behavior. These results show could promising for optoelectronic nanodevices such deep UV emitters detectors, electrical insulators, atomically thin coating materials.