Related papers: Deformation Potentials and Electron-Phonon Couplin…
The role of electron-phonon interactions is experimentally and theoretically investigated near the saddle point absorption peak of graphene. The differential optical transmission spectra of multiple, non-interacting layers of graphene…
We applied Time-Resolved Two-Photon Photoemission spectroscopy to probe the electron- phonon (e-ph) coupling strength in double-wall carbon nanotubes. The e-ph energy transfer rate G(Te,Tl) from the electronic system to the lattice depends…
The low-frequency vibrational spectrum of an isolated nanometer-scale solid differs dramatically from that of a bulk crystal, causing the decay of a localized electronic state by phonon emission to be inhibited. We show, however, that an…
Density functional theory and density functional tight-binding are applied to model electron transport in copper nanowires of approximately 1 nm and 3 nm diameters with varying crystal orientation and surface termination. The copper…
We present a novel approach for computing the surface roughness-limited thermal conductivity of silicon nanowires with diameter D < 100 nm. A frequency-dependent phonon scattering rate is computed from perturbation theory and related to a…
We investigate spin polarized electron transport in ultra-thin Si-Core/Ge-Shell and Ge-Core/Si-Shell nanowire system using semi-classical Monte Carlo simulation method. Depolarization of electron's spin occurs in nanowire mainly due to…
We computationally study the electrostatic potential profile and current carrying capacity of carbon nanotubes as a function of length and diameter. Our study is based on solving the non equilibrium Green's function and Poisson equations…
We analyzed the domain morphology, electrocaloric response, and negative capacitance states in a one-dimensional array of uniformly oriented, radial symmetric ferroelectric nanowires, whose spontaneous polarization is normal to their…
We consider electron(hole)-phonon coupling in crystalline organic semiconductors, using naphthalene for our case study. Employing a first-principles approach, we compute the changes in the self-consistent Kohn-Sham potential corresponding…
We present an effective low-energy theory of electron-phonon coupling effects for clean cylindrical topological insulator nanowires. Acoustic phonons are modelled by isotropic elastic continuum theory with stress-free boundary conditions.…
We have performed a comprehensive computational study of the vibrational properties and electron-phonon couplings in the three known polymorphs of pentacene. Vibrational patterns and electron-phonon interactions were calculated at several…
A recent study [Rosati, Dolcini, and Rossi, Appl. Phys. Lett. 106, 243101 (2015)] has predicted that, while in semiconducting single-walled carbon nanotubes (SWNTs) an electronic wave packet experiences the typical spatial diffusion of…
It is generally assumed in the thermoelectric community that the lattice thermal conductivity of a given material is independent of the electronic properties. This perspective is however questionable since the electron-phonon coupling could…
I study the lattice dynamics and electron-phonon coupling in non-centrosymmetric quasi-one-dimensional K$_2$Cr$_3$As$_3$ using density functional theory based first principles calculations. The phonon dispersions show stable phonons without…
The curvature effect on the electronic states of a deformed cylindrical conducting surface of variable diameter is theoretically investigated. The quantum confinement of electrons normal to the curved surface results in an effective…
Employing a largely unbiased variational exact diagonalization technique, we analyze the consequences of longer-ranged electron hopping and electron-phonon interaction on polaron formation in one dimension. Having at our disposal the…
Phonon properties of $\mathrm{Mo_3Sb_{7-x}Te_x}$ ($x=0,1.5, 1.7$), a potential high-temperature thermoelectric material, have been studied with inelastic neutron and x-ray scattering, and with first-principles simulations. The substitution…
The transfer of heat between electrons and phonons plays a key role for thermal management in future nanowire-based devices, but only a few experimental measurements of electron-phonon (e-ph) coupling in nanowires are available. Here, we…
Silicon nanocrystals with diameters between 1 and 3 nm and surfaces passivated by chlorine or a mixture of chlorine and hydrogen were modeled using density functional theory, and their properties compared with those of fully hydrogenated…
First-principles calculations can accurately describe electron-phonon (e-ph) interactions and electronic transport in a wide range of materials, but are currently limited to unit cells with up to $\sim$100 atoms due to computational cost.…