DFT based study to sense harmful gases (NH3, AsH3, BF3, BCl3) using Scandium Nitride monolayer for sensing device applications

Abstract

In this study, we investigate the structural stability and electronic properties of zigzag Scandium Nitride Nanoribbon (ZScNNR) configurations, with a particular emphasis on their application in detecting toxic gases such as NH₃, AsH₃, BF₃, and BCl₃. Our comprehensive analysis reveals that all studied ZScNNR gas configurations exhibit semiconductor-like behavior except BCl₃, as evidenced by their calculated band structures and density of states (DOS). Among these configurations, the Bare-ZScNNR-6 configuration emerges as the most thermodynamically stable. Furthermore, the configurations involving AsH₃ at width 2 are energetically favorable (-2.57eV). Importantly, the study highlights the remarkable selectivity of AsH₃ on BF₃ i.e 2.5. It shows their potential as effective nanosensors. In particular, the BCl₃ and NH₃ ZScNNR-6 configurations demonstrate an impressive response time of just 7.7 microseconds, establishing them as highly efficient sensor options. These findings underscore the significant potential of ZScNNR-based nanosensors for rapid and selective toxic gas detection, paving the way for their integration into advanced nanoscale sensing devices.