Zheng, XiaoKe, San-HuangYang, Weitao2011-04-152010-03-21https://hdl.handle.net/10161/3307The establishment of conductive graphene-molecule-graphene junction is investigated through first-principles electronic structure calculations and quantum transport calculations. The junction consists of a conjugated molecule connecting two parallel graphene sheets. The effects of molecular electronic states, structure relaxation, and molecule-graphene contact on the conductance of the junction are explored. A conductance as large as 0.38 conductance quantum is found achievable with an appropriately oriented dithiophene bridge. This work elucidates the designing principles of promising nanoelectronic devices based on conductive graphene-molecule-graphene junctions.en-USElectric ConductivityGraphiteModels, MolecularMolecular StructureQuantum TheoryJournal article1089-7690