Carborazine doped nanographene (CBNG) sheet as a promising NO2 gas sensor: A theoretician’s approach

Nanographenes (NGs) are a distinct section of graphene in which the dangling bonds are saturated with hydrogen atoms (C₄₂H₁₈). This confinement in size results in unique properties and potential applications. The density functional theory (DFT) is used to investigate the reactivity and electronic sensitivity of a model carborazine (B₂C₂N₂) ring doped nanographene (CBNG) for detecting NO₂ gas. In CBNG/NO₂ complex, one oxygen atom of the NO₂ molecule is positioned at a distance of 2.93Ả from the center of the B₂C₂N₂ ring, with an adsorption energy −6.2 kcal/mol. The adsorption energy of NO₂ on CBNG is apparently larger than those of other gas molecules, which fall between the suitable range of strong physical adsorption and weak chemical adsorption. Upon NO₂ adsorption, the band gap of CBNG sheet reaches 62.4 %. The outcome of the present study may be exploited in the industry, particularly in the synthesis of effective NO₂ gas sensors.