2003/12/18 by Yongqiang Xue, Mark A. Ratner · 134 citations
Chemistry · Engineering · Physics and Astronomy · #Chemical physics #Chemistry #Condensed matter physics #Conductance #Electrode #Electron transport chain #Group (periodic table) #Materials science #Matrix (chemical analysis) #Metal #Molecular Junctions and Nanostructures #Molecular electronics #Molecular physics #Molecule #Nanotechnology #Optoelectronics #Physical chemistry #Physics #Quantum and electron transport phenomena #Quantum tunnelling #Scanning tunneling microscope #Surface and Thin Film Phenomena #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.69.085403
published in Physical Review B 69(8) (American Physical Society) · To appear in Phys. Rev. B. (Higher-quality figures available upon request to [email protected])
arxiv created 2003/12/18 · openalex publication_date 2004/02/11 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
The effect on molecular transport due to chemical modification of the metal-molecule interface is investigated, using as an example the prototypical molecular device formed by attaching a p-disubstituted benzene molecule onto two gold electrodes through chemically different end groups. Using a first-principles-based self-consistent matrix Green's function method, we find that, depending on the end group, transport through the molecule can be mediated by either near-resonant tunneling or off-resonant tunneling and the conductance of the molecule varies over more than two orders of magnitude. Despite the symmetric device structure of all the molecules studied, the applied bias voltage can be dropped either equally between the two metal-molecule contacts or mostly across the source (electron-injecting) contact depending on the potential landscape across the molecular junction at equilibrium.