Flexoelectricity and Charge Separation in Carbon Nanotubes

The effect of flexoelectric voltage on the electronic and optical properties of single- and double-wall carbon nanotubes is evaluated by the first-principles calculations. The voltage between the inner channel of curved sp² carbon nanostructures and their surroundings scales linearly with nanotube wall curvature and can be boosted/reversed by appropriate outer wall functionalization. We predict and verify computationally that in double-wall nanotubes, flexoelectricity causes a straddling to staggered band gap transition. Accurate band structure calculations taking into account quasiparticle corrections and excitonic effects lead to an estimated critical diameter of ∼24 Å for this transition. Double-wall nanotubes above this diameter have staggered band alignment and could be potentially used for charge separation in photovoltaic devices.