Phonon-limited mobility in H/F-functionalized nanotubes with 1D <i>π</i> -chains

Abstract

Electron mobility due to electron–phonon interaction is investigated for fully fluorinated/hydrogenated zig-zag carbon nanotubes containing one-dimensional alternating chains of carbon atoms with π-bonds. The behavior of mobility associated with changes in the tube diameter, coating type (F/H), and temperature is revealed. In particular, it is shown that the dependence of mobility on the diameter in such tubes is periodic with the chirality index, which is associated with the absence of scattering on transverse acoustic phonons in the tubes with an even number of conducting chains due to mirror symmetry. The obtained small values of phonon-limited mobility indicate that tubes with one-dimensional conducting chains are more promising for use as gas sensors than as elements of electronic devices. Calculations are performed within the self-energy relaxation-time approximation using the non-orthogonal density-functional based tight-binding approach.