Electronic analysis of 1-ethyl-3-methyl imidazolium halide adsorption on AlN nanoflakes

This study explores the interaction of AlN nanoflakes with ionic liquids (ILs) consisting of 1-ethyl-3-methylimidazolium cations and halide anions (fluoride, chloride, bromide), aiming to enhance AlN nanoflake performance in energy applications. ILs adsorb onto the nanoflake surface, with halide ions attaching to aluminum atoms, indicating strong interactions that improve the material's electronic properties. Adsorption energy is the highest for fluoride and lowest for chloride, reflecting the strength and proximity of interaction. Thermodynamic analysis shows the adsorption is exothermic, with fluoride exhibiting the most substantial interaction due to its small size and high electronegativity. This significantly alters the electronic properties of the nanoflake, increasing dipole moment, redistributing charge, and reducing the HOMO-LUMO gap. Additionally, the enhanced nonlinear optical (NLO) properties make these IL-modified AlN nanoflakes promising candidates for energy storage and optical applications. These changes suggest improved conductivity and potential for enhanced supercapacitor performance, offering valuable insights for optimizing AlN nanoflakes in energy storage.