Metal Dimers-Doped h-BN Structures as Novel Toxic Gases Sensors With Enhanced Sensitivity Properties: An ADFT Study

Toxic gases monitoring and detection are fundamental to lessening public health problems. Therefore, in this work, to explore emergent sensor materials, 3d-metal dimers-doped hexagonal boron nitride (h-BN) structures were investigated employing auxiliary density functional theory (ADFT) as novel CO and NO gas sensors. Firstly, the stabilities of Co₂, Ni₂, and Cu₂ dimers deposited on defective h-BN were determined. Then, sensitivities of 3d-metal dimers-doped h-BN structures towards the NO and CO gases were investigated. It was found that the interaction energies of these 3d-metal dimers embedded on defective h-BN are higher than those deposited on pristine h-BN structure, which indicates that the 3d-metal dimers exhibit good stability on defective h-BN. Moreover, this work demonstrated that the CO and NO adsorption energies on 3d-metal dimers-doped h-BN structures are higher than those computed in the literature for pristine h-BN structure. Consequently, the here considered 3d-metal dimers-doped h-BN structures can be good candidates for toxic CO and NO gas detection.