First-principles Study on Boron-doped MgF2−xBx (x=0.0 and 1.0) and F Defected MgF1 for Anti-reflective Coatings in Spectacle Lenses

Abstract

MgF2 is ideal for anti-reflective or optical systems with light polarization. Because, it has low reflection loss, wide bandgap, high transmission efficiency. Boron is biocompatible and high strength but low density. It can be used to improve the physical properties of the MgF2. Therefore, we have performed first-principles calculations using density functional theory (DFT) to determine the structural, mechanical, electronic, and optical properties of Boron-doped MgF1B1 and F-defected MgF1 structures by modified of MgF2 for spectacle lenses. It was determined that the elasticity and flexibility of the MgF1B1 phase increased compared to MgF2. In the MgF1 phase, the Poisson's υ ratio is larger than the other phases, so the plasticity of it is high. In addition, it is the most ductile phase since it has the lowest Pugh's (G/B) ratio of 0.264. It has moderate absorption in the 400–450 nm range. It can be used as an efficient absorber for HEV-light radiations. The light transmittance of the MgF1B1 phase was found to be low in the lower and upper regions of visible light and high in the middle region. It is suitable for UV filtration. For the first time, the physical, electronic, and optical properties of these phases, are reported.