A computational investigation of monolayer HB: Effective NH₃ gas sensor with highly ‎sensor response

One of the innovative nanomaterials with significant potential for detecting hazardous gasses in indoor environments is the hydrogen boride nanosheet (HBNS). The adhesion characteristics of ammonia (NH₃) on HBNS were examined utilizing DFT simulations. The current study delved into the molecular-level origins of experimental findings, focusing on aspects such as charge transport mechanisms, energy dynamics, electronic properties and orbital interactions. A correlation was established between the bandgap of HBNS and its sensing response (R). The findings indicated that the interaction between NH₃ and HBNS is characterized by chemical adhesion, with an adhesion energy of approximately -1.82 eV. Furthermore, a notable change in the bandgap of HBNS was observed prior to and following the adhesion of NH₃, which can serve as an electrical signal for detecting NH₃. Additionally, the results from the electron localization function analysis suggested that the increased stability of NH₃ adhesion is attributed to the hybridization between HBNS and NH₃. These insights are anticipated to inform aid researchers in designing NH₃ gas sensing devices utilizing HBNS.