相关论文: Chasing the killer phonon mode for the rational de…
We investigate the steady-state electronic transport through a suspended dimer molecule coupled to leads. When strongly coupled to a vibrational mode, the electron transport is enhanced at the phonon resonant frequency and higher-order…
We discuss the electronic transport through molecules in the Kondo regime. We concentrate here on the influence of molecular vibrations. Two types of vibrations are investigated: (i) the breathing internal molecular modes, where the…
Electronic transport in a model molecular device coupled to local phonon modes is theoretically analyzed. The method allows for obtaining an accurate approximation of the system's quantum state irrespective of the electron and phonon energy…
The thermal, mechanical, and electronic performance of atomically thin semiconductors is governed by their low-energy phonons, yet the impact of atomic-scale disorder on these modes remains poorly understood. Here, we report the first…
We study the impact of phonon anharmonicity on the electronic dynamics of soft materials using a nonperturbative quantum-classical approach. The method is applied to a one-dimensional model of doped organic semiconductors with low-frequency…
We report first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based carrying out density functional theory within the…
Charge transport in organic semiconductors is notoriously extremely sensitive to the presence of disorder, both internal and external (i.e. related to the interactions with the dielectric layer), especially for n-type materials. Internal…
Predictive modeling of the phonon/thermal transport properties of materials is vital to rational design for a diverse spectrum of engineering applications. Classical Molecular Dynamics (MD) simulations serve as a tool to simulate the time…
The combined effect of bulk and interface electron-phonon couplings on the transport properties is investigated in a model for organic semiconductors gated with polarizable dielectrics. While the bulk electron-phonon interaction affects the…
Here we present theoretical studies of the effect of vibronic coupling on nonlinear transport characteristics (current-voltage and conductance-voltage) in molecular electronic devices. Considered device is composed of molecular quantum dot…
The interactions between electrons and lattice vibrational modes play the key role in determining the carrier transport properties, thermoelectric performance and other physical quantities related to phonons in semiconductors. However, for…
Charge transport in organic semiconductors is notoriously extremely sensitive to the presence of disorder, both intrinsic and extrinsic, especially for n-type materials. Intrinsic dynamic disorder stems from large thermal fluctuations both…
Understanding heat conduction in defective silicon is crucial for electronics and thermoelectrics. Conventional understanding relies on phonon gas picture, treating defects as scattering centers that reduce phonon lifetimes without altering…
Measurements of the thermal conductance of single-molecule junctions have recently been reported for the first time. It is presently unclear, how much the heat transport can be controlled through molecule-internal effects. The search for…
The traditional picture of heat transfer in solids by atomic vibrations, also known as phonons, involves phonons scattering with each other like gas particles and is commonly referred to as the phonon gas model (PGM). This physical picture…
Phonons, the quanta of lattice vibrations, are primary heat carriers for semiconductors and dielectrics. The demand of effective phonon manipulation urgently emerges, because the thermal management is crucial for the ongoing development of…
We calculate characteristic correlation functions for the Anderson model with additional phonon-assisted coupling to the odd conduction channel. This model describes, for example, the behavior of a molecule embedded between two electrodes…
We consider a molecular single electron transistor coupled to a vibrational mode. For some values of the bias and gate voltage transport is possible only by absorption of one ore more phonons. The system acts then as a cooler for the…
While phonon topology in crystalline solids has been extensively studied, its influence on thermal transport-especially in nanostructures-remains elusive. Here, by combining first-principles-based machine learning potentials with the phonon…
The wide band gap semiconductor \b{eta}-Ga2O3 shows promise for applications in high-power and high-temperature electronics. The phonons of \b{eta}-Ga2O3 play a crucial role in determining its important material characteristics for these…