为了探索氮化硼纳米管(BNNT)在化学传感器件领域的潜在应用,我们利用密度泛函理论研究了(8,0)单壁BNNT和硅掺杂的(8,0)BNNT对毒性气体氯化氰分子(ClCN)的吸附性能.结果表明,硼位或氮位硅掺杂的BNNT,均对ClCN分子存在较强的化学吸附,而纯氮化硼纳米管对ClCN仅有较弱的物理吸附.态密度的计算进一步表明硅掺杂使纳米管费米能级附近的电子结构发生显著变化,由于杂化态的引入,使带隙明显减小,增强了对毒性ClCN分子的吸附敏感性.硅掺杂的BNNT有望成为检测毒性ClCN分子的潜在资源. To explore the potential applications of boron nitride nanotubes (BNNTs) in chemical sensing devices, we used density functional theory to investigate the effect of (8,0) single wall BNNT and silicon-doped (8,0) (ClCN). The results show that BNNTs doped with boron or nitrogen have strong chemisorption on ClCN molecules, whereas pure boron nitride nanotubes have only a weak physical effect on ClCN The calculation of the density of states further shows that the doping of silicon significantly changes the electronic structure near the Fermi level of the nanotubes. The introduction of the hybrid state significantly reduces the band gap and enhances the adsorption sensitivity to toxic ClCN molecules Silicon-doped BNNTs are expected to be potential sources of toxic ClCN molecules.