ABSTRACT
In recent years, scientists have been actively exploring and expanding biosensor technologies and materials to meet the growing societal demands in healthcare and other fields. This study aims to revolutionize biosensors by using density functional theory (DFT) at the cutting-edge B3LYP-GD3BJ/def2tzsvp level to investigate the sensing capabilities of (Cu, Ni, and Zn) doped on Aluminum nitride (Al12N12) nanostructures. Specifically, we focus on their potential to detect, analyze, and sense the drug flutamide (FLU) efficiently. Through advanced computational techniques, we explore molecular interactions to pave the way for highly effective and versatile biosensors. The adsorption energy values of -38.76 kcal/mol, -39.39 kcal/mol, and -39.37 kcal/mol for FLU@Cu-Al12N12, FLU@Ni-Al12N12, and FLU@Zn-Al12N12, respectively, indicate that FLU chemically adsorbs on the studied nanostructures. The reactivity and conductivity of the system follow a decreasing pattern: FLU@Cu-Al12N12 > FLU@Ni-Al12N12 > FLU@Zn-Al12N12, with a band gap of 0.267 eV, 2.197 eV, and 2.932 eV, respectively. These results suggest that FLU preferably adsorbs on the Al12N12@Cu surface. Natural bond orbital analysis reveals significant transitions in the studied system. Quantum theory of atom in molecule (QTAIM) and Non-covalent interaction (NCI) analysis confirm the nature and strength of interactions. Overall, our findings indicate that the doped surfaces show promise as electronic and biosensor materials for detection of FLU in real-world applications. We encourage experimental researchers to explore the use of (Cu, Ni, and Zn) doped on Aluminum nitride (Al12N12), particularly Al12N12@Cu, for biosensor applications.
