Cite this:Phys.Chem.Chem.Phys.,

Is hexagonal boron nitride always good as a substrate for carbon nanotube-based devices?† Seoung-Hun Kang,a Gunn Kim*b and Young-Kyun Kwon*a Hexagonal boron nitride sheets have been noted especially for their enhanced properties as substrates for sp2 carbon-based nanodevices. To evaluate whether such enhanced properties would be retained under various realistic conditions, we investigate the structural and electronic properties of semiconducting carbon nanotubes on perfect and defective hexagonal boron nitride sheets under an external electric field as well as with a metal impurity, using density functional theory. We verify that the use of a perfect hexagonal boron nitride sheet as a substrate indeed improves the device performances of carbon nanotubes, compared with the use of conventional substrates such as SiO2. We further show that even the hexagonal boron nitride with some defects can show better performance as a substrate. Our calculations, on the other hand, also suggest that some defective boron nitride layers with a monovacancy and a nickel impurity could bring about poor device behavior since the imperfections impair electrical conductivity due to residual scattering under an applied electric field.