The Electronic Transport Properties in Naphthopyran-Based Optical Molecular Switch With Carbon Nanotube Electrodes

Abstract

By applying nonequilibrium Green's function (NEGF) formalism combined¯rst-principles density functional theory (DFT), we investigate the electronic transport properties of optical molecular switch based on the naphthopyran molecule with two di®erent single-walled carbon nanotube (SWCNT) electrodes. The molecule that comprises the switch can convert between the closed and open forms upon photoexcitation. Theoretical results show that these two forms exhibit very di®erent conductance properties both in armchair and zigzag junction, which can realize the on and o® states of the molecular switch. Meantime, the chirality of the SWCNT electrodes strongly a®ects the switching characteristics of the molecular junctions. The maximum value of on-o® ratio can reach 292 at 1.6 V for the switch with zigzag SWCNT electrodes.