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

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