相关论文: First-principles method for electron-phonon coupli…

We present a method to analyze the results of first-principles based calculations of electronic currents including inelastic electron-phonon effects. This method allows us to determine the electronic and vibrational symmeties in play, and…

We design a hybrid graphene/hexagonal boron nitride superlattice monolayer and investigate its thermoelectric properties using density functional theory and Boltzmann transport equations with the relaxation time accurately treated by…

The mobility of carriers, as limited by their scattering with phonons, can now routinely be obtained from first-principles electron-phonon coupling calculations. However, so far, most computations have relied on some form of simplification…

We have developed a first-principles method to calculate the electron-phonon coupling for specific modes and q-points in the Brillouin Zone for crystalline organic semiconductors. Using the obtained coupling strengths, we propose an…

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…

Thermal transport by phonons in films with thicknesses of less than 10 nm is investigated in a soft system (Lennard-Jones argon) and a stiff system (Tersoff silicon) using two-dimensional lattice dynamics calculations and the Boltzmann…

We combine the linearized Boltzmann Transport Equation (LBTE) and quantum transport by means of the Non-equilibrium Green's Functions (NEGF) to simulate single-layer MoS2 and WS2 ultra-scaled transistors with carrier mobilities extracted…

Low-dimensional layered materials have attracted tremendous attentions due to their wide range of physical and chemical properties and potential applications in electronic devices. Using first-principles method taking into account the…

We calculate the electron-phonon scattering and binding in semiconducting carbon nanotubes, within a tight binding model. The mobility is derived using a multi-band Boltzmann treatment. At high fields, the dominant scattering is inter-band…

We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts…

Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…

We present a first-principles framework to extract deformation potentials in Silicon based on density-functional theory (DFT) and density-functional perturbation theory (DFPT). We compute the electronic band structures, phonon dispersion…

We develop a first-principles many-body framework to describe the dynamics of photocarriers and phonons in semiconductors following ultrafast excitation. Our approach incorporates explicit ab initio light-matter coupling and…

The charge-carrier transport properties of ultrathin metallic films are analysed with ab-initio methods using the density functional theory (DFT) on free-standing single crystalline slabs in the thickness range between 1 and 8 monolayers…

The first order standard perturbation theory combined with ab initio projector augmented wave operator challenges the realization of the standard Sternheimer equation with linear computational efficiency. This efficiency motivates us to…

Insight into why superconductivity in pristine and doped monolayer graphene seems strongly suppressed has been central for the recent years' various creative approaches to realize superconductivity in graphene and graphene-like systems. We…

Non-diffusive, fluid-like transport of charge and heat has been observed in several materials, raising the question of whether they can emerge simultaneously and how they are related to bi-component electron-phonon fluids. Here we introduce…

We have combined the Boltzmann transport equation with an {\it ab initio} approach to compute the thermoelectric coefficients of semiconductors. Electron-phonon, ionized impurity, and electron-plasmon scattering rates have been taken into…

Grain boundaries play a major role for electron transport in graphene sheets grown by chemical vapor deposition. Here we investigate the electronic structure and transport properties of idealized graphene grain boundaries (GBs) in…

Graphene, Silicene, $\mathrm{MoS}_2$ and other similar two-dimensional structures have unusual electronic properties that lend themselves to exotic device applications. These properties emanate from the fact that the electrons are endowed…