Current rectification in molecular junctions produced by local potential fields

• Published in: arXiv.org
• Main Authors: Kostyrko, Tomasz, García-Suárez, Víctor M, Lambert, Colin J, Bułka, Bogdan R
• Format: Paper Journal Article
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 06.02.2010
• Subjects: Alkanes; Charging; Density functional theory; Dependence; Electric fields; Electric potential; Electrical junctions; Electron transport; Energy gap; Functionals; Green's functions; Physics - Materials Science; Physics - Mesoscale and Nanoscale Physics; Potential fields; Transport properties; Volt-ampere characteristics

The transport properties of a octane-dithiol (ODT) molecule coupled to Au(001) leads are analyzed using density functional theory and non-equilibrium Green functions. It is shown that a symmetric molecule can turn into a diode under influence of a local electric field created by an external charged...