Transport properties of n-phenyldithiols system anchored on Cu[111] metallic contacts

摘要

Conjugated molecules are materials which are widely studied and developed formolecular electronic technologies focusing on single molecule devices. In thispaper we observed the molecular conductance of single molecule based on nphenyl ring systems with linker thiol (Sulfur) anchored on Cu[111] contacts.The non equilibrium Greens function (NEGF) implemented in density functionaltight binding (gDFTB) is used to investigate the transport properties. Ourresult showed that, increase of the phenyl ring will decrease the HOMO LUMOenergy gap. However, the conductance is decrease. The energy level of themolecule (isolated molecule) broadens and shifts after anchoring to the Cu[111]contacts.