Investigating the adsorption, electronic properties, and gas-sensing responses of NH3 on the B3S monolayer

[Display omitted] •Pristine B3S monolayers can be used as high-performance gas sensors.•The NH3 gas molecule is chemisorbed on the pristine B3S monolayers.•The electronic properties of pristine B3S monolayers was changed upon the adsorption of NH3 gas molecule.•Pristine B3S monolayers is promising candidates for NH3 sensors. Finding a suitable sensing material for NH3 has been considered to be scientifically important. In order to thoroughly understand the possibility of using a B3S monolayer (B3SML) as a sensor for detecting NH3, the adsorption behaviors, optical, gas sensing and electronic attributes of NH3 and other gas molecules were inspected on the B3SML by performing DFT calculations. Based on the results, the gas sensing performance of the pristine B3SML in detecting NH3 was good. Also, the results on the adsorption behaviors (adsorption modes, geometric structures and adsorption energies), optical/electronic attributes, electron density differences and charge transfer indicated the potential application of the B3SML as a NH3 sensor. Overall, the B3SML can be regarded as an ideal sensing material to detect NH3. The current work can provide insights into the interactions between gases and surfaces, which can be conducive to developing two-dimensional materials for detecting NH3.