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Register a new userPhonon effects in molecular transistors: Quantum and classical treatment
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We present a comprehensive theoretical treatment of the effect of electron-phonon interactions in molecular transistors, including both quantal and classical limits and we study both equilibrated and out of equilibrium phonons. We present detailed results for conductance, noise and phonon distribution in two regimes. One involves temperatures large as compared to the rate of electronic transitions on and off the dot; in this limit our approach yields classical rate equations, which are solved numerically for a wide range of parameters. The other regime is that of low temperatures and weak electron-phonon coupling where a perturbative approximation in the Keldysh formulation can be applied. The interplay between the phonon-induced renormalization of the density of states on the quantum dot and the phonon-induced renormalization of the dot-lead coupling is found to be important. Whether or not the phonons are able to equilibrate in a time rapid compared to the transit time of an electron through the dot is found to affect the conductance. Observable signatures of phonon equilibration are presented. We also discuss the nature of the low-T to high-T crossover.
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A rate equation formalism is used to determine the effect of electron-phonon coupling on the conductance of a molecule. Interplay between the phonon-induced renormalization of the density of states on the quantum dot and the phonon-induced renormalization of the dot-lead coupling is found to be important. Whether or not the phonons are able to equilibrate in a time rapid compared to the transit time of an electron through the dot is found to affect the conductance. Observable signatures of phonon equilibration are presented.
The aim of this work is to describe the behavior of a device capable to generate high frequency (~THz) acoustic phonons. This device consists in a GaAs-AlGaAs double barrier heterostructure that, when an external bias is applied, produces a high rate of longitudinal optical LO phonons. These LO phonons are confined and they decay by stimulated emission of a pair of secondary longitudinal optical (LO_2) and transversal acoustic (TA) phonons. The last ones form an intense beam of coherent acoustic phonons. To study this effect, we start from a tight binding Hamiltonian that take into account the electron-phonon (e-ph) and phonon-phonon (ph-ph) interactions. We calculate the electronic current through the double barrier and we obtain a set of five coupled kinetic equations that describes the electron and phonon populations. The results obtained here confirm the behavior of the terahertz phonon laser, estimated by rougher treatments.
Transport through a single molecular conductor is considered, showing negative differential conductance behavior associated with phonon-mediated electron tunneling processes. This theoretical work is motivated by a recent experiment by Leroy et al. using a carbon nanotube contacted by an STM tip [Nature {bf 432}, 371 (2004)], where negative differential conductance of the breathing mode phonon side peaks could be observed. A peculiarity of this system is that the tunneling couplings which inject electrons and those which collect them on the substrate are highly asymmetrical. A quantum dot model is used, coupling a single electronic level to a local phonon, forming polaron levels. A half-shuttle mechanism is also introduced. A quantum kinetic formulation allows to derive rate equations. Assuming asymmetric tunneling rates, and in the absence of the half-shuttle coupling, negative differential conductance is obtained for a wide range of parameters. A detailed explanation of this phenomenon is provided, showing that NDC is maximal for intermediate electron-phonon coupling. In addition, in absence of a gate, the floating level results in two distinct lengths for the current plateaus, related to the capacitive couplings at the two junctions. It is shown that the half-shuttle mechanism tends to reinforce the negative differential regions, but it cannot trigger this behavior on its own.
We consider the steady-state thermoelectric transport through a vibrating molecular quantum dot that is contacted to macroscopic leads. For moderate electron-phonon interaction strength and comparable electronic and phononic timescales, we investigate the impact of the formation of a local polaron on the thermoelectric properties of the junction. We apply a variational Lang-Firsov transformation and solve the equations of motion in the Kadanoff-Baym formalism up to second order in the dot-lead coupling parameter. We calculate the thermoelectric current and voltage for finite temperature differences in the resonant and inelastic tunneling regimes. For a near resonant dot level, the formation of a local polaron can boost the thermoelectric effect because of the Franck-Condon blockade. The line shape of the thermoelectric voltage signal becomes asymmetrical due to the varying polaronic character of the dot state and in the nonlinear transport regime, vibrational signatures arise.
The electrostatic gating effects on molecular transistors are investigated using the density functional theory (DFT) combined with the nonequilibrium Greens function (NEGF) method. When molecular energy levels are away from the Fermi energy they can be linearly shifted by the gate voltage, which is consistent with recent experimental observations [Nature 462, 1039 (2009)]. However, when they move near to the Fermi energy (turn-on process), the shifts become extremely small and almost independent of the gate voltage. The fact that the conductance may be beyond the gate control in the ON state will challenge the implementation of molecular transistors.
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