Rectification in Donor-Acceptor Molecular Junctions

IOP Publishing
Publication Type:
Journal Article
Journal Of Physics: Condensed Matter, 2008, 20 (37), pp. 1 - 8
Issue Date:
Full metadata record
Files in This Item:
Filename Description Size
Thumbnail2008000050.pdf7.49 MB
Adobe PDF
We perform density functional theory (DFT) calculations on molecular junctions consisting of a single molecule between two Au(111) electrodes. The molecules consist of an alkane or aryl bridge connecting acceptor, donor or thiol endgroups in various combinations. The molecular geometries are optimized and wavefunctions and eigenstates of the junction calculated using the DFT method, and then the electron transport properties for the junction are calculated within the non-equilibrium Green's function (NEGF) formalism. The currentvoltage or i(V) characteristics for the various molecules are then compared. Rectification is observed for these molecules, particularly for the donorbridgeacceptor case where the bridge is an alkane, with rectification being in the same direction as the original findings of Aviram and Ratner (1974 Chem. Phys. Lett. 29 27783), at least for relatively large negative and positive applied bias. However, at smaller bias rectification is in the opposite direction and is attributed to the lowest unoccupied orbital associated with the acceptor group.
Please use this identifier to cite or link to this item: