摘要：Incorporating the characteristics of the single-layer graphene nanoribbon and the polyaniline molecule, we theoretically design a two-dimensional molecular device and investigate its transport properties by applying nonequilibrium Green's functions in combination with density-functional theory. The calculated results reveal that the arrangements of frontier molecular orbitals and the energy gap between the HOMO and the LUMO of an isolated polyaniline molecule are different between its two isolable states: full reduced leucoemeraldine base and full oxidized pernigraniline base. When a polyaniline molecule connects to two graphene nanoribbons as a two-dimensional molecular device, the conductance of its full oxidized pernigraniline base is much higher than the conductance of its full reduced leucoemeraldine base. The switch ratios of two bases' currents almost maintain a constant value before 0.8 V. In other word, the conductance switch behavior in our device is stable in a big bias region which makes it have a broader application in future logic and memory devices.
