Analysis of electronic properties and sensing applications in Graphene/BC3 heterostructures

Abstract

Many research studies have been conducted into the applications of the heterostructures of graphene (Gr) and boron carbide (BC₃) in real-world devices after they were synthesized successfully by researchers. Thanks to their unique electronic attributes and high surface-to-volume ratio, the above-mentioned two-dimensional nanosheets (NSs) such as have enjoyed the interest of many research groups and scientists. Within this piece of research, the electronic and structural attributes of pure Gr (PGr), pure BC₃ (PBC₃) and their in-plane heterostructures were investigated by employing the DFT along with the density functionals B3LYP and WB97XD. The results demonstrated that by increasing the concentration of the B-C, there was a gradual increase in the bandgap. Also, the structural stability of the NSs was good and the cohesive energy was favourable. In addition, the adhesion attributes of these NSs were investigated towards two toxic gasses, namely CO and SO₂. Amongst the heterostructures, after exposure to CO and SO₂, the adhesion energy of GBC₃I was greater, which was approximately −0.487 eV and −0.229 eV, respectively. Following the adhesion of SO₂ onto the surface of the NSs, apart from the PGr, there was a significant change in their electronic attributes such as conductance, workfunction, Fermi level, the LUMO, the HOMO and the bandgap. However, following the adhesion of CO, the above-mentioned attributed remained almost the same. Based on the NBO and Mulliken charge analysis, there was a charge transport from the gasses to the NSs. Despite the fact that the adhesion energies for CO were relative higher than the adhesion energies for SO₂ for the NSs, the analysis of the MEP maps, the charge transport and the electronic attributes demonstrated that the NSs can be used as promising nanosensors for the detection of SO₂ rather than CO.