Effect of mono-vacant defects on the adsorption properties of deep eutectic solvents onto hexagonal boron-nitride nanoflakes

Hexagonal boron nitride is a promising material for variety of electronic, optical, and science applications. Both the synthesis through exfoliation, its various applications almost inevitably require solvation. Deep eutectic solvents (DES) are extremely useful these types due to their non-volatility, inflammability, biocompatibility, reasonable cost. There many different deep available, suitability any given application particularly dependent on specific structure. DES have been examined computationally use with nitride, but calculations idealized, perfect sheets instead more realistic, defect-containing systems. In this report, we investigated four DESs two experimentally observed defective one single vacancy, other nitrogen vacancy. All bound higher affinity than pristine surface. Charge transfer was minimal in all cases although surfaces tended donate electron density solvents. The interactions between primarily non-covalent several natural bond order analysis indicates partial covalent interaction that helps explain higher-than-expected particular DES. little effect predicted optical behaviour do significantly change adsorption spectrum nanoflakes; bulk might be limited. Together results suggest choice can either made limit properties (urea-choline chloride) or affect electronic nature (benzoic acid-choline chloride).