Conductive junctions with parallel graphene sheets.
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The 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.
Published Version (Please cite this version)10.1063/1.3357416
Publication InfoZheng, Xiao; Ke, San-Huang; & Yang, Weitao (2010). Conductive junctions with parallel graphene sheets. J Chem Phys, 132(11). pp. 114703. 10.1063/1.3357416. Retrieved from https://hdl.handle.net/10161/3307.
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Philip Handler Distinguished Professor of Chemistry
Prof. Yang, the Philip Handler Professor of Chemistry, is developing methods for quantum mechanical calculations of large systems and carrying out quantum mechanical simulations of biological systems and nanostructures. His group has developed the linear scaling methods for electronic structure calculations and more recently the QM/MM methods for simulations of chemical reactions in enzymes.