A Theoretical Investigation on Nitrogen Dioxide Adsorption on Self-Assembled Monolayer-Functionalized ZnO Monolayer

Abstract

Abstract This study employs Density Functional Theory (DFT) calculations to elucidate the adsorption mechanism in the context of a ZnO monolayer system integrated with a Self-Assembled Monolayer (SAM) for NO2 detection. Through rigorous computational analysis, we delve into the intricate interplay of geometric transformations, the dissociation of NO2 bonds, and shifts in electronic properties ensuing from the introduction of the SAM. The observed modifications underscore the pronounced influence exerted by the SAM on the system’s behaviour. This investigation not only sheds light on the underlying mechanisms but also paves the way for potential experimental applications involving the functionalization of ZnO with SAM for enhanced gas sensing performance. The findings hold significant promise for the advancement of gas sensor technologies with improved sensitivity and selectivity.