First-principles study of adsorption properties of NO_2 on boron-doped Silicon Carbide nanotube

摘要

To explore a novel sensor to detect the presence of nitrogen dioxide (NO_2), we investigate reactivity of boron-doped (B-doped) single-walled (8,0) silicon carbide nanotube (SiCNT) with NO_2. Based on density functional theory, the structure and electronic properties of the B-doped SiCNT with and without the adsorption of NO_2 molecule have been calculated. Results show that a stable adsorption between the nanotube and the gas molecule is formed and the conductivity of the SiCNT is improved obviously. B-doped SiCNT is expected to be a potential candidate for detecting the presence of NO_2.