Aun nanocluster decorated arsenene heterostructures as effective sensing platform for caffeine and nicotine molecules detection: a DFT study

Abstract

The natures of interaction between caffeine or nicotine molecules and Au-functionalized arsenene substrates were investigated using the first-principles calculations including van der Waals (vdW) correction. Thus, arsenene-based systems decorated with Au atoms are constructed and optimized. The interaction and sensing properties of caffeine and nicotine molecules over the Au-functionalized arsenene nanosheets were significantly investigated and compared with the pure ones. Substantial electron density concentration on the attached Au atom, as well as around the adsorbed caffeine/nicotine molecules, represents the meaningful interaction between them. Our results revealed that the surface modification of arsenene by Au atoms significantly facilitated biomolecule adsorptions on the surface, manifesting the great impacts of transition metal embedding. These findings prove that Au fuctionalization of arsenene considerably enhances the sensing performance toward caffeine and nicotine. Thus, Au-functionalized arsenene substrates hold substantial potential for application as effective sensors.