Effect of Chirality on the Electronic Transport Properties of the Thioxanthene-Based Molecular Switch

Based on the nonequilibrium Green function method and density functional theory calculations,we theoretically investigate the effect of chirality on the electronic transport properties of thioxanthene-based molecular switch.The molecule comprises the switch which can exhibit different chiralities,that is,cis-form and trans-form by ultraviolet or visible irradiation.The results clearly reveal that the switching behaviors can be realized when the molecule converts between cis-form and trans-form.Furthermore,the on-off ratio can be modulated by the chirality of the carbon nanotube electrodes.The maximum on-off ratio can reach 109 at 0.4 V for the armchair junction,suggesting potential applications of this type of junctions in future design of functional molecular devices.