相关论文: Electron-phonon scattering from Green's function t…
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…
We investigate the effects of alternating voltage on nonequilibrium quantum systems with localised phonon modes. Nonequilibrium Green's functions are utilised, with electron-phonon coupling being considered with the $GD$ approximation…
The standard equilibrium Green-Kubo and nonequilibrium molecular dynamics (MD) methods for computing thermal transport coefficients in solids typically require relatively long simulation times and large system sizes. To this end, we revisit…
We present a scheme for calculating coherent electron transport in atomic-scale contacts. The method combines a formally exact Green's function formalism with a mean-field description of the electronic structure based on the Kohn-Sham…
This article studies multiple scattering of matter waves by a disordered optical potential in two and in three dimensions. We calculate fundamental transport quantities such as the scattering mean free path $\ell_s$, the Boltzmann transport…
The scattering of electrons on impurities with internal degrees of freedom is bound to produce the signatures of the scatterer's own dynamics and results in nontrivial electronic transport properties. Previous studies of polaronic…
We theoretically study how a scattered electron can entangle molecular spin qubits (MSQs). This requires solving the inelastic transport of a single electron through a scattering region described by a tight-binding interacting Hamiltonian.…
We study the nonlinear elastic quantum electronic transport properties of nanoscopic devices using the Nonequilibrium Green's function (NEGF) method. The Green's function method allows us to expand the $I-V$ characteristics of a given…
The electron-phonon interaction and related transport properties are investigated in monolayer silicene and MoS2 by using a density functional theory calculation combined with a full-band Monte Carlo analysis. In the case of silicene, the…
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…
The effect of molecular vibrations on electronic transport is investigated with the smallest fullerene C20 bridge, utilizing the Keldysh nonequilibrium Green's function techniques combined with the tight-binding molecular-dynamics method.…
Aluminum nitride is a promising ultra-wide band gap semiconductor for optoelectronics and power electronics. However, its practical applications have been limited by challenges with doping and achieving high electrical conductivity. Recent…
This work reports an investigation of electron transport in monoclinic \beta-Ga2O3 based on a combination of density functional perturbation theory based lattice dynamical computations, coupling calculation of lattice modes with collective…
Thermal management is extremely important for designing high-performance devices. The lattice thermal conductivity of materials is strongly dependent on the structural defects at different length scales, particularly point defects like…
We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results…
A polaron model proposed as a possible mechanism for nonlinear conductance [Galperin M, Ratner M A, and Nitzan A 2005 Nano Lett. 5 125-30] is revisited with focus on the differences between the weak and strong molecule-lead coupling cases.…
We theoretically analyzed inelastic effects in the electron transport through molecular junctions originating from electron-vibron interactions. The molecular bridge was simulated by a periodic chain of identical interacting hydrogen-like…
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…
Understanding ballistic phonon transport effects in transient thermoreflectance experiments and explaining the observed deviations from classical theory remains a challenge. Diffusion equations are simple and computationally efficient but…
We have surveyed the in-plane transport properties of the graphene twist bilayer using (i) a low-energy effective Hamiltonian for the underlying electronic structure, (ii) an isotropic elastic phonon model, and (iii) the linear Boltzmann…