arXiv subjects

Th. Niehaus

Publications and source records attributed to Th. Niehaus.

2 recordsLinked to original sources

arXiv2015

Effect of Anchoring Groups on the Conduction Properties of Phenyl Based on Organic Molecules Connected to Copper Leads

We report equilibrium and non-equilibrium conductance of terphenyl molecules with different anchoring groups including sulfur and nitrogen atom. The corresponding molecules are terphenyl-dithiols(TPDT) and diamino-terphenyl(DATP). The non-equilibrium Green's function (NEGF) technique has been implemented on the density functional tight-binding (DFTB) code to perform computations of the electronic transport properties of molecular devices. The NEGFs are used to compute the electronic density self-consistently with open boundary condition naturally encountered in transport problem which is imposed by the potentials at the contacts. As result, the value of the molecular conductance with amine groups is higher about ten times than the thiol anchored group

cond-mat.mtrl-sci↗

arXiv2015

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.

cond-mat.mtrl-sci↗