Exploring the Potential of Substituted and Defected Magnesium Dichloride Monolayers for Optoelectronic Applications

In this study, the effects of vacancy defects and substitutional doping on the structural, electronic, and linear optical characteristics of the magnesium dichloride (MgCl₂) monolayer are investigated using density functional theory. The GGA-PBE functional is used to derive optical characteristics such as real and imaginary parts of the dielectric function, absorption coefficient, extinction coefficient, refractive index, reflectivity, and electron energy loss function. The results reveal that creating a Cl atom vacancy inside the MgCl₂ monolayer is energetically favorable, and the study provides insights into how vacancy defects and substitutional doping can be utilized to modulate the electronic and optical properties of the MgCl₂ monolayer for potential applications in optoelectronics. The outcomes of this research can potentially lead to the growth of more efficient and effective optoelectronic devices.