title: Effect of the orientation of nitro group on the electronic transport properties in single molecular field-effect transistors.
abstract: Molecular devices with nitro groups display unique electronic transport properties in experiments. By applying the non-equilibrium Green's function combined with density functional theory, we find that the orientation of the nitro group with respect to the backbone of the molecule has a crucial effect on the device performance and can show unusual experimental phenomena. Furthermore, molecular devices with a nitro group are sensitive to gate voltage and suitable for making effective single molecular field-effect transistors. These results provide an important theoretical support to experiments and the design of future molecular devices by using nitro groups.
authors.affiliation: School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, Peoples Republic of China.
authors.forename: Yuqing
authors.initials: Y
authors.lastname: Xu
authors.forename: Bin
authors.initials: B
authors.lastname: Cui
authors.forename: Guomin
authors.initials: G
authors.lastname: Ji
authors.forename: Dongmei
authors.initials: D
authors.lastname: Li
authors.forename: Desheng
authors.initials: D
authors.lastname: Liu