Related papers: Efficient calculation of carrier scattering rates …
We propose a non-perturbative $ab$ $initio$ approach to calculate the electrical conductivity of a liquid metal. Our approach is based on the Kubo formula and the theory of electron-phonon coupling (EPC), and unlike the conventional…
The formation of polarons due to the interaction between charge carriers and the crystal lattice has been proposed to have wide-ranging effects on charge carrier dynamics in lead--halide perovskites (LHPs). The hypothesis underlying many of…
We study the effect of surface scattering on transport properties in many-mode conducting channels (electron waveguides). Assuming a strong roughness of the surface profiles, we show that there are two independent control parameters that…
We construct a theory of charge transport by the surface states of topological insulators in three dimensions. The focus is on the experimentally relevant case when the electron doping is such that the Fermi energy $\epsilon_F$ and…
A density functional theory based two-terminal scattering formalism that includes spin-orbit coupling and spin non-collinearity is described. An implementation using tight-binding muffin-tin orbitals combined with extensive use of sparse…
Scattering by charged impurities is known to mainly determine transport properties of electrons in modern quantum materials, but it remains poorly studied for materials with Mexican hat dispersion. Due to such nontrivial features as a…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…
We propose a first-principles calculation to investigate the pressure-related transport properties of two kinds of pure monolayer black phosphorus (MBP) devices. Numerical results show that semi-conducting MBP can withstand a considerable…
In band-like semiconductors, charge carriers form a thermal energy distribution rapidly after optical excitation. In hybrid lead halide perovskites, the cooling of such thermal carrier distributions occurs on timescales of ~300 fs via…
Phonon transport across a vacuum gap separating intrinsic silicon crystals is predicted via the atomistic Green's function method combined with first-principles calculations of all interatomic force constants. The overlap of electron wave…
A non-equilibrium Green's function method is applied to model high-field quantum transport and electron-phonon resonances in semiconductor superlattices. The field-dependent density of states for elastic (impurity) scattering is found…
We present a self-consistent many-body framework for computing phonon-limited electronic transport from first principles, incorporating both beyond-quasiparticle effects and vertex corrections. Using the recently developed first-principles…
General expressions are obtained for the coefficient of light absorption by free carriers as well as the intensity of the spontaneous light emission by hot electrons in multivalley semiconductors. These expressions depend on the electron…
Based on an invariant embedding principle for the backscattering function we calculate the electron emission yield for metal surfaces at very low electron impact energies. Solving the embedding equation within a quasi-isotropic…
We outline a general approach to the computation of transport properties of interacting systems at low temperetures and frequencies. We show that if the fixed point and the irrelevant operators around it are known, then by studying the…
In this research work, roll-to-roll chemical vapor deposited graphene device electronic transport properties are benchmarked to elucidate and comprehend mobility degradation in the real-world commercial application of graphene devices.…
Detailed experimental and theoretical studies of the temperature dependence of the effect of different scattering mechanisms on electrical transport properties of graphene devices are presented. We find that for high mobility devices the…
Electron transport through disordered systems that include spin scatterers is studied numerically. We consider three kinds of magnetic impurities: the Ising, the XY and the Heisenberg. By extending the transfer matrix method to include the…
Two-dimensional semiconductors are structurally ideal channel materials for the ultimate atomic electronics after silicon era. A long-standing puzzle is the low carrier mobility ({\mu}) in them as compared with corresponding bulk…
Strongly interacting electrons in clean two-dimensional devices are theorized to exhibit many distinct transport regimes, such as ballistic, hydrodynamic, or diffusive. Realistic samples often lie in crossover regimes between these…