Gas-sensing performance of BC3 nanotubes for detecting poisonous cyanogen gas: a periodic DFT approach

Abstract

In this research, the significant sensor properties of BC₃ nanotubes (BC₃NTs) for the detection of poisonous cyanogen gas are presented through periodic density functional theory (DFT) calculations. The most stable complex formed between cyanogen and the BC₃NTs exhibited a calculated adsorption energy of −0.763 eV with a recovery time of 0.68 seconds at 298 K. Cyanogen gas is therefore detectable due to the appropriate recovery time under ambient conditions. The uptake of cyanogen gases prompted a substantial change of 27.00% in the band gap (E_g) of BC₃NTs in the most sensitive complexes. The sensor is efficient because there is significant sensitivity and selectivity of the desired BC₃NTs in detecting toxic cyanogen gas even in the presence of water, oxygen, and nitrogen molecules. The gas-sensing capacity of BC₃ nanosheets (BC₃NSs) toward cyanogen gas was also studied and compared with the BC₃NTs. It was shown that BC₃NTs are a more convenient and sensitive sensor as compared to BC₃NSs for the detection of cyanogen in practical applications.