Evaluating ammonia sensors based on two-dimensional pure and silicon-decorated biphenylene using DFT calculations

[Display omitted] •DFT approaches were used to study the ability of biphenylene (BP) as an NH3 sensor.•NH3 gas strongly adsorbs on a SiBP with adhesion energy of −0.72 eV.•NH3 gas significantly increases the SiBP electrical conductivity.•SiBP is both a work function type and an electronic sensor for NH3 gas.•Recovery time of SiBP desorption from the SiBP surface is short (∼0.84 s). Within this piece of research, the performance of two-dimensional pure and silicon-decorated monolayers of biphenylene (PBPML and SBPML) in detecting ammonia (NH3) was investigated though DFT calculations. In spite of the fact that PBPML adsorbed NH3 better than other reported 2D materials, NH3 had a physical adhesion on the surface of PBPML and the adhesion energy was −0.037 eV. After decorating the Si atom, the NH3 adhesion capacity of PBPML changed significantly and there was a dramatic change in its electronic attributes. The SBPML can be considered as an encouraging sensor for NH3 with a structural solidity at ambient temperatures, the recovery time of 0.84 s at 300 K, charge transport of 0.56 e and significant adhesion energy of −0.72 eV. The results demonstrated that the SBPML was suitable for sensing NH3 and it was suitable for practical applications. This work can provide insights into the designing and development of biomolecule sensors with high efficiency.