Abstract
The hybrid exchange-correlation functional B3LYP is used to see how Si and Cu-doping impacts upon the sensing capability of a BN nano-tube (BNNT) in detecting diazomethane (DM). The interaction of the pristine BNNT with DM was weak with a sensing response (SR) of roughly 2.7. The adhesion energy for DM reduced from −4.9 to −21.5 kcal/mol after Si and Cu atoms were doped on the surface of the BNNT and also, the SR reduced to 33.1 and 85.8, respectively. The greater atomic radius of Cu compared to Si seemed to be the reason for the greater SR. The recovery time (RT) when DM was desorbed from the surface of the BNNT doped with Cu at 298 K was 4.6 s. We conclude that it is possible to use the Cu-doped BNNT as a highly sensitive sensor to detect DM with a short RT.
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