2D boron nitride material as a sensor for H2SiCl2

The utilization of 2D materials and nanostructured composites as potential sensors and adsorbent surface for various molecular processes has increased tremendously with the upsurge in the use of sensors for various applications. In this work, the utilization of boron nitride nanosheet (BNNS) and its aluminium and gallium (BNAlNS and BNGaNS) doped derivatives as sensors for dichlorosilane (C3H7NO3) have been studied computationally by employing the B3LYP-D3 model with the 6-311G(d) basis set as well as the PBE0, omega B97XD, and M06-2X functionals. The adsorption and sensing potential of these nanosheets was tested against the highly toxic and flammable dichlorosilane (C3H7NO3) gas molecule. Adsorption interactions of the gas with the nanosheets was computed and reported. To understand the type of intermolecular interactions occurring during the adsorption process, quantum theory of atoms in molecules (QTAIM) and natural bond orbital analysis (NBO) for the estimation of bond order was computed and reported. The reactivity and sensing attributes of the studied nanosheets were further appraised by the conceptual density functional theory (CDFT) and HOMO-LUMO energy gap. The computed energy gap shows a decreasing trend upon adsorption of DCS gas, the obtained values for the nanostructures were as follows: BNNS: 5.729, BNAlNS: 5.739, and BNGaNS: 5.742 eV. The results of the adsorption interaction divulged that the gallium doped nanosheet (BNGaNS) exhibited higher adsorption properties and sensitivity towards DCS gas when compared with other studied derivatives.

Automated summary

The utilization of boron nitride nanosheets (BNNS) and its doped derivatives as sensors for dichlorosilane (C3H7NO3) gas has been computationally studied in this research. The gallium doped nanosheet (BNGaNS) showed higher adsorption properties and sensitivity towards the gas compared to other derivatives.