Energy alignment induced negative differential resistance : The role of hybrid states in aromatic molecular devices

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Original languageEnglish
Article number74710
Journal / PublicationJournal of Chemical Physics
Issue number7
Publication statusPublished - 2008


Hybridization in aromatic molecules plays an important role in determining their electron transport properties. When an sp2 bonded aromatic ring hybridizes with a carbon pair in either sp3, sp2, or sp form, only sp2 and sp result in a delocalized state across the whole molecule, opening a channel for transport. At the same time negative differential resistance (NDR) is found only in the sp2 and sp cases. An energy alignment scheme is adopted to elucidate the NDR process. This is constructed by comparing the positions of frontier molecular levels and the states of leads. It is revealed that the alignment between lead states located around the Fermi energy with the lowest unoccupied molecular orbital of the central molecule is the main cause of the NDR. © 2008 American Institute of Physics.