The intrinsic and B atom, N atom and BN atoms doped (8, 0) single-walled carbon nanotubes (SWCNTs), as sensors to detect hydrogen sulfide, have been investigated using density functional theory (DFT). The calculated results show that the B-doped SWCNTs present high sensitivity to the gaseous hydrogen sulfide molecule, and their geometric structures and electronic properties present dramatic changes after the adsorption of H₂S molecule, compared with the intrinsic SWCNTs. While N-doped SWCNTs and BN-doped SWCNTs can not improve the sensing performance of the SWCNTs to H₂S molecule. So it is suggested that B-doped SWCNTs would be promising candidates for serving as effective sensors to detect the presence of H₂S molecules.

Key words: single-walled carbon nanotubes, hydrogen sulfide, doping, gas sensor, density functional theory