Abstract
There has been an investigation into the sensing abilities of pristine as well as Co-doped and P-doped boron nitride nanosheets (BNNSs) in the detection of toxic carbon monoxide (CO) gas. We found the calculated adsorption energies are 0.06eV, 0.63eV, and 0.12eV for more stable structures with global minima. The physisorption of CO on BN nanosheets results in the formation of complex structures. We found Co-BNNS to be the most stable and promising nanostructure for detecting CO gas among the three complex configurations. A decrease of roughly 20.42 percent in the HOMO-LUMO gap (Eg) was observed for the same structure, which has greater adsorption energy in forming complex structures. The lowest nonbonding adsorption length is seen in Co-doped BN nanosheets, which also promote the adsorption energy and shift in the HOMO-LUMO energy gap. In addition, we have investigated the HOMO-LUMO, DOS, MEP, and absorption spectra into reveal quantum mechanical insight of the detection processes, which supports our study of BNNS as a CO gas detector.
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