Related papers: First-principles method for electron-phonon coupli…
We develop a practical first-principles methodology to determine nonradiative carrier capture coefficients at defects in semiconductors. We consider transitions that occur via multiphonon emission. Parameters in the theory, including…
We report the first measurement of 1/f type noise associated with electronic spin transport, using single layer graphene as a prototypical material with a large and tunable Hooge parameter. We identify the presence of two contributions to…
Producing and manipulating graphene on fab-compatible scale, while maintaining its remarkable carrier mobility, is key to finalize its technological application. We show that a large-scale approach (chemical vapor deposition on Cu followed…
We calculate the inelastic scattering rates and the hot electron inelastic mean free paths for both monolayer and bilayer graphene on a polar substrate. We study the quasiparticle self-energy by taking into account both electron-electron…
The mean-free-paths (MFPs) of energy carriers are of critical importance to the nano-engineering of better thermoelectric materials. Despite significant progress in the first-principles-based understanding of the spectral distribution of…
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 theoretically study the inelastic scattering rate and the carrier mean free path for energetic hot electrons in graphene, including both electron-electron and electron-phonon interactions. Taking account of optical phonon emission and…
Hydrodynamic phonon transport phenomena, like second sound, have been observed in liquid Helium more than 50 years ago. More recently second sound has been observed in graphite at over 200 K using transient thermal grating techniques. In…
We have studied temperature dependences of electron transport in graphene and its bilayer and found extremely low electron-phonon scattering rates that set the fundamental limit on possible charge carrier mobilities at room temperature. Our…
The intrinsic charge transport of stanene is investigated by using density function theory and density function perturbation theory coupled with Boltzmann transport equations from first principles. The accurate Wannier interpolations are…
Nanostructured semiconducting materials are promising candidates for thermoelectrics due to their potential to suppress phonon transport while preserving electrical properties. Modeling phonon-boundary scattering in complex geometries is…
We study the electron-phonon coupling strength near the interface of monolayer and bilayer FeSe thin films on SrTiO$_3$, BaTiO$_3$, and oxygen-vacant SrTiO$_3$ substrates, using ab initio methods. The calculated total electron-phonon…
Using first-principles calculations based on density functional theory and non-equilibrium Green's functions, we characterized the effect of surface termination on the electronic transport properties of nanoscale Cu slabs. With ideal, clean…
Phosphorene, an emerging elemental two-dimensional (2D) direct band gap semiconductor with fascinating structural and electronic properties distinctively different from other 2D materials such as graphene and MoS2, is promising for novel…
The ability to perform first-principles calculations of electronic and vibrational properties of two-dimensional heterostructures in a field-effect setup is crucial for the understanding and design of next-generation devices. We present…
Van der Waals interactions with transition metal dichalcogenides was shown to induce strong spin-orbit coupling (SOC) in graphene, offering great promises to combine large experimental flexibility of graphene with unique tuning capabilities…
For several years the electronic structure properties of the novel two-dimensional system silicene have been studied extensively. Electron transport across metal-silicence junctions, however, remains relatively unexplored. To address this…
The parameter-free computation of charge transport properties of semiconductors is now routine owing to advances in the ab-initio description of the electron-phonon interaction. Many studies focus on the low-field regime in which the…
Recent studies strongly indicate that graphene can be used as a channel material for converting surface acoustic waves to acoustoelectric current, which is a resource for various exciting technological applications. On the theoretical side,…
We present a detailed numerical study of the electronic properties of single-layer graphene with resonant ("hydrogen") impurities and vacancies within a framework of noninteracting tight-binding model on a honeycomb lattice. The algorithms…