NH₃ gas sensing over 2D phosphorene sheet: A first-principles study

First-principles based calculations were executed to investigate the sensing properties of ammonia gas molecules on a two-dimensional pristine black phosphorene sheet toward its application as a gas sensor and related applications. We discuss in detail the interaction of ammonia gas molecules on the phosphorene single sheet through the structural change analysis, electronic band gap, Bader charge transfer, and density-of-states calculations. Our calculations indicate that phosphorene could be used as a detector of ammonia, where good sensitivity and very short recovery time at room temperature confirm the potential use of phosphorene in detecting ammonia.