Adsorption and Sensing Performances of Pristine and Au-Decorated Gallium Nitride Monolayer to Noxious Gas Molecules: A DFT Investigation

In this study, the adsorption of noxious gas molecules (NO, Cl(2), and O(3)) on GaN and Au-decorated GaN was systematically scrutinized, and the adsorption energy, bond length, charge, density of state (DOS), partial density of state (PDOS), electron deformation density (EDD), and orbitals were analyzed by the density functional theory (DFT) method. It is found that the interaction between NO and pristine GaN is physical adsorption, while GaN chemically reacts with Cl(2) and O(3). These observations suggest that pristine GaN may be a candidate for the detection of Cl(2) and O(3). The highly activated Au-decorated GaN can enhance the adsorption performance toward NO and convert the physical adsorption for NO into chemical adsorption, explaining the fact that precious metal doping is essential for regulating the electronic properties of the substrate material. This further confirms the well-established role of Au-decorated GaN in NO gas-sensing applications. In addition, the adsorption performance of Au-decorated GaN for Cl(2) and O(3) molecules is highly improved, which provides guidance to scavenge toxic gases such as Cl(2) and O(3) by the Au-decorated GaN material.