Exploring the sensitivity of pristine and Al-doped boron nitride biphenylene nanosheets towards COx (x=1, 2) gas using density functional theory

Two-dimensional (2D) nanostructures are of great interest for environmental monitoring, industrial safety, and medical diagnostics due to their unique physicochemical properties. Therefore, it is important to design and develop new 2D materials. This research aims to investigate the sensitivity of pristine and Al -doped boron nitride biphenylene (BNBP) nanosheets towards CO/CO2 gas using the density functional theory method. The study provides insightful information regarding the properties of nanosheets, which goes beyond conventional graphene samples containing carbon rings of different sizes that affect their reactivity and sensitivity. The study used the M06 -2X functional and the 6-31G(d,p) basis set to perform all calculations, including geometry optimization, vibrational frequency, and thermochemical quantities of interacting species. The results show that Al -doped BNBP nanosheets exhibit higher sensitivity towards CO2 molecules than pristine BNBP nanosheets. Also, AlBNBP may be used as a selective detector of CO in the presence of CO2 gas molecules. The study's findings suggest that Al -doped BNBP nanosheets could serve as highly sensitive and selective detectors for CO gas, which could be beneficial in environmental monitoring, industrial safety, and medical diagnostics. Further studies can focus on optimizing the design and fabrication of Al -doped BNBP nanosheets for gas sensing applications, including exploring different doping concentrations, functionalization, and device configurations.