Inelastic effects in molecular transport junctions: The probe technique at high bias

Abstract

We extend the Landauer-Büttiker probe formalism for conductances to the high bias regime, and study the effects of environmentally-induced elastic and inelastic scattering on charge current in single molecule junctions, focusing on high-bias effects. The probe technique phenomenologically incorporates incoherent elastic and inelastic effects to the fully coherent case, mimicking a rich physical environment at trivial cost. We further identify environmentally-induced mechanisms which generate an asymmetry in the current, manifested as a weak diode behavior. This rectifying behavior, found in two types of molecular junction models, is absent in the coherent-elastic limit, and is only active in the case with incoherent-inelastic scattering. Our work illustrates that in the low bias - linear response regime, the commonly used "dephasing probe" (mimicking only elastic decoherence effects) operates nearly indistinguishably from a "voltage probe" (admitting inelastic-dissipative effects). However, these probes realize fundamentally distinct $I$-$V$ characteristics at high biases, reflecting the central roles of dissipation and inelastic scattering processes on molecular electronic transport far-from-equilibrium.

References in corpus (22)

• Molecular Transport Junctions: Vibrational Effects
• Heat transport in harmonic lattices
• Fourier's Law for a Harmonic Crystal with Self-consistent Stochastic Reservoirs
• Strong bounds on Onsager coefficients and efficiency for three terminal thermoelectric transport in a magnetic field
• Non-equilibrium Green s function based model for dephasing in quantum transport
• Scattering theory of nonlinear thermoelectric transport
• Current-induced atomic dynamics, instabilities, and Raman signals: Quasi-classical Langevin equation approach
• Efficiency of three-terminal thermoelectric transport under broken-time reversal symmetry
• Dissipative Effects in the Electronic Transport through DNA Molecular Wires
• Electron transport in a one dimensional conductor with inelastic scattering by self-consistent reservoirs
• Voltage and dephasing probes: a full counting statistics discussion
• Disorder and dephasing effect on electron transport through conjugated molecular wires in molecular junctions
• Laser-like vibrational instability in rectifying molecular conductors
• Bound on Thermoelectric Power in a Magnetic Field within Linear Response
• Unified model for conductance through DNA with the Landauer-Buttiker formalism
• Crucial role of decoherence for electronic transport in molecular wires: Polyaniline as a case study
• Vibrational cooling and thermoelectric response of nanoelectromechanical systems
• Current-induced forces and hot-spots in biased nano-junctions
• Crossover from ballistic to diffusive thermal transport in quantum Langevin dynamics study of a harmonic chain connected to self-consistent reservoirs
• Effect of nonadiabatic electronic-vibrational interactions on the transport properties of single-molecule junctions
• Heat asymmetries in nanoscale conductors: The role of decoherence and inelasticity
• Reconciling perturbative approaches in phonon assisted transport junctions

Cited by in corpus (15)

• Machine Learning Prediction of DNA Charge Transport
• Controlling charge transport mechanisms in molecular junctions: Distilling thermally-induced hopping from coherent-resonant conduction
• Thermopower of molecular junctions: Tunneling to hopping crossover in DNA
• From exhaustive simulations to key principles in DNA nanoelectronics
• Thermodynamics of a continuously monitored double quantum dot heat engine in the repeated interactions framework
• Spin-dependent Destructive Quantum Interference Associated with Chirality-induced Spin Selectivity in Circular Single Helix Molecules
• Scanning probe-induced thermoelectrics in a quantum point contact
• Environment assisted superballistic scaling of conductance
• The Anderson impurity model out of equilibrium: Assessing the accuracy of simulation techniques with an exact current-occupation relation
• Non-equilibrium boundary driven quantum systems: models, methods and properties
• Quantum Interference Supernodes, Thermoelectric Enhancement, and the Role of Dephasing
• Long-Range Charge Transport in Homogeneous and Alternating-Rigidity Chains
• Majorana fermion induced power-law scaling in the violations of the Wiedemann-Franz law
• Quantum transport in quasi-periodic lattice systems in presence of Büttiker probes
• Dephasing-enhanced performance in quasiperiodic thermal machines