First-Principles Study of Adsorption Properties of NO₂ on Boron-Doped Silicon Carbide Nanotube

Abstract

To explore a novel sensor to detect the presence of nitrogen dioxide (NO2), we investigate reactivity of boron-doped (B-doped) single-walled (8,0) silicon carbide nanotube (SiCNT) with NO2. Based on density functional theory, the structure and electronic properties of the B-doped SiCNT with and without the adsorption of NO2 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 NO2.