Abstract
We simulated the interaction of CO and NO gases with a semiconducting BC2N nanotube (BC2NN) to investigate its potential application as a sensor, using DFT calculations. The CO or NO molecule adsorbed on a BC2NN boron atom with interaction energy of −0.27 or −0.21 eV. The adsorption of CO gas cannot change the electrical conductivity, Fermi level, and work function of BC2NN sensibly. But the adsorption of NO gas produced an electronic signal by increasing the electrical conductivity of the BC2NN. This signal increased by rising the NO concentration. Thus, the BC2NN might be an electronic NO gas sensor in the presence of CO molecules. The predicted recovery time for NO desorption is 0.6 ns at room temperature. Furthermore, we showed that the BC2NN is insensitive to O2, H2O, NH3, CO2, and N2 gases.
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