The Green’s Function Density-Functional Tight-Binding (gDFTB) Method for Molecular-Electronic Conduction

This focuses on the possible advantages that DFTB implementations of NEGF have over conventional methods based on density functional theory, including not only the ability to treat large irregular metal−molecule junctions with high nonequilibrium thermal distributions but perhaps also the ability to treat dispersive forces, bond breakage, and open-shell systems and to avoid large band lineup errors. ... Owing to the lack of detailed information contained in current−voltage characteristics depicting coherent charge transport through molecules, the strong interactions between electrodes and thiol-bound molecules, and perceived irregularities in junction structures, there has traditionally not been much concern shown for the role of molecular symmetry in determining conduction. ...      «

This focuses on the possible advantages that DFTB implementations of NEGF have over conventional methods based on density functional theory, including not only the ability to treat large irregular metal−molecule junctions with high nonequilibrium thermal distributions but perhaps also the ability to treat dispersive forces, bond breakage, and open-shell systems and to avoid large band lineup errors. ... Owing to the lack of detailed information contained in current−voltage characteristics depict...     »