Superalkali-Doped Azetidine as High Energy Density Materials to Explore Their Optical and Impact Sensitivities

Abstract

Using density functional theory (DFT) at M06-2X/6-311G (d, p) level, we investigate the geometric, impact sensitivity (h₅₀), electronic, and optical properties of super-alkali (SA) salts doped with difluoro azetidine (DFAS) surfaces. Our calculations suggest that the geometry of the SA plays a role in determining the properties of the DFAS dopant. The doped SA surfaces showed lower h₅₀ values, indicating better stability as nonlinear optical (NLO) materials. DFAS dopant acted as an electron acceptor, leading to a shift in energy levels, increased absorption coefficient, and red-shift in the absorption spectrum. Doping SAs with DFAS have the potential to enhance optoelectronic properties.