Charge and energy transport in nanostructures


Theory and simulation of quantum transport in nanostructures, in particular quantum dots and single molecule junctions, graphene- and fullerene-based architectures

  • Influence of electron-electron and electron-phonon interaction
  • Nonequilibrium processes, fluctuations, nonadiabatic effects
  • Molecular switches
  • Spin-dependent transport (spintronics)
  • Charge transport in self-assembled monolayers (SAMs) for applications in field-effect transistors (organic electronics)


Selected Publications:


Konrad Ullmann, Pedro B. Coto, Susanne Leitherer, Agustin Molina-Ontoria, Nazario Martin, Michael Thoss, and Heiko B. Weber
Single-Molecule Junctions with Epitaxial Graphene Nanoelectrodes
Nano Lett. 15, 3512 (2015) DOI: 10.1021/acs.nanolett.5b00877 

A. Erpenbeck, R. Härtle, M. Thoss 
Effect of nonadiabatic electronic-vibrational interactions on the transport properties of single-molecule junctions
Phys. Rev. B 91, 195418 (2015) doi: 10.1103/PhysRevB.91.195418 

C. Schinabeck, R. Härtle, H. B. Weber, and M. Thoss 
Current noise in single-molecule junctions induced by electronic-vibrational coupling
Phys. Rev. B 90, 075409 (2014) doi: 10.1103/PhysRevB.90.075409 

Eli Y. Wilner, Haobin Wang, Michael Thoss and Eran Rabani 
Nonequilibrium quantum systems with electron-phonon interactions: Transient dynamics and approach to steady state 
Phys. Rev. B 89, 205129 (2014) doi: 10.1103/PhysRevB.89.205129 

Susanne Leitherer, Christof M. Jäger, Marcus Halik, Tim Clark and Michael Thoss 
Modeling charge transport in C60-based self-assembled monolayers for applications in field-effect transistors
J. Chem. Phys. 140, 204702 (2014) doi: 10.1063/1.4876035 

Chriszandro Hofmeister, Rainer Härtle, Óscar Rubio-Pons, Pedro B. Coto, Andrzej L. Sobolewski and Michael Thoss 
Switching the conductance of a molecular junction using a proton transfer reaction 
Journal of Molecular Modeling 20, 2163 (2014) doi: 10.1007/s00894-014-2163-2 

Eli Y. Wilner, Haobin Wang, Guy Cohen, Michael Thoss, and Eran Rabani 
Bistability in a nonequilibrium quantum system with electron-phonon interactions 
Phys. Rev. B 88, 045137 (2013) doi: 10.1103/PhysRevB.88.045137 

Ivan A. Pshenichnyuk, Pedro B. Coto, Susanne Leitherer and Michael Thoss
Charge Transport in Pentacene−Graphene Nanojunctions 
J. Phys. Chem. Lett. 4, 809 (2013) doi: 10.1021/jz400025q 

Haobin Wang and Michael Thoss
Numerically exact, time-dependent study of correlated electron transport in model molecular junctions 
J. Chem. Phys. 138 , 134704 (2013) doi: 10.1063/1.4798404 

Stefan Ballmann, Rainer Härtle, Pedro B. Coto, Mark Elbing, Marcel Mayor, Martin R. Bryce, Michael Thoss and Heiko B. Weber 
Experimental Evidence for Quantum Interference and Vibrationally Induced Decoherence in Single-Molecule Junctions 
Phys. Rev. Lett. 109 , 056801 (2012) 
see also the corresponding Viewpoint in Physics

H. Wang, I. Pshenichnyuk, R. Härtle and M. Thoss 
Numerically exact, time-dependent treatment of vibrationally coupled electron transport in single-molecule junctions 
J. Chem. Phys. 135, 244506 (2011)

R. Volkovich, R. Härtle, M. Thoss and U. Peskin 
Bias-controlled selective excitation of vibrational modes in molecular junctions: a route towards mode-selective chemistry 
Phys. Chem. Chem. Phys. 13, 14333 (2011)

R. Härtle, M. Butzin, O. Rubio-Pons and M. Thoss 
Quantum Interference and Decoherence in Single-Molecule Junctions: How Vibrations Induce Electrical Current 
Phys. Rev. Lett. 107, 046802 (2011)

D. Secker, S. Wagner, S. Ballmann, R. Härtle, M. Thoss and H. B. Weber 
Resonant Vibrations, Peak Broadening, and Noise in Single Molecule Contacts: The Nature of the First Conductance Peak 
Phys. Rev. Lett. 106, 136807 (2011)

R. Härtle and M. Thoss 
Resonant electron transport in single-molecule junctions: Vibrational excitation, rectification, negative differential resistance, and local cooling 
Phys. Rev. B 83, 115414 (2011)

R. Härtle, C. Benesch, and M. Thoss
Vibrational Nonequilibrium Effects in the Conductance of Single Molecules with Multiple Electronic States 
Phys. Rev. Lett, 102, 146801 (2009).

C. Benesch, M. Cizek, J. Klimes, I. Kondov, M. Thoss, and W. Domcke 
Vibronic Effects on Resonant Electron Conduction through Single Molecule Junctions: First-principles description and application to benezenealkanethiolates between gold electrodes 
J. Phys. Chem. C 112, 9880 (2008)

K.A. Velizhanin, H. Wang, and M. Thoss
Heat transport through model molecular junctions: A multilayer multiconfiguration time-dependent Hartree approach 
Chem. Phys. Lett. 460, 325 (2008)