Related papers: Efficient calculation of carrier scattering rates …
We study charge and heat transport from first-principles in the topological Weyl semimetal TaAs. Electron-phonon coupling matrix elements are calculated using density functional perturbation theory and used to derive the thermo-electric…
While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to…
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…
An approach to calculation of the ionized impurity and surface roughness scattering rates of electrons in very thin semiconductor quantum wires taking into account the energy level broadening is worked out. It is assumed that all the…
We have investigated the transport of light through slabs that both scatter and strongly absorb, a situation that occurs in diverse application fields ranging from biomedical optics, powder technology, to solid-state lighting. In…
The behavior of charge carriers in polar materials is governed by electron-phonon interactions, which affect their mobilities via phonon scattering and may localize carriers into self-induced deformation fields, forming self-trapped…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
A thorough understanding of the microscopic picture of heat conduction in solids is critical to a broad range of applications, from thermal management of microelectronics to more efficient thermoelectric materials. The transport properties…
Ultrafast x-ray scattering experiments are routinely analyzed in terms of the isotropic scattering component. Here we present an analytical method for calculating total isotropic scattering directly from ab initio two-electron densities of…
We present an experimental and theoretical viewpoint on the electronic carrier mobilities of typical hybrid organic-inorganic perovskites (HOIPs). While these mobilities are often quoted as high, a review of them shows that although…
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…
Finite temperature effects have a pronounced impact on the transport properties of solids. In magnetic systems, besides the scattering of conduction electrons by impurities and phonons, an additional scattering source coming from the…
We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent…
We develop a general and unified first-principles theory of piezoelectric and flexoelectric tensor, formulated in such a way that the tensor elements can be computed directly in the context of density-functional calculations, including…
We present a comprehensive investigation of semi-classical transport properties of n-type ternary compound AlGaAs2, using Rode's iterative method. Four scattering mechanisms, have been included in our transport calculation, namely, ionized…
The potential of semiconductors assembled from nanocrystals (NC semiconductors) has been demonstrated for a broad array of electronic and optoelectronic devices, including transistors, light emitting diodes, solar cells, photodetectors,…
We consider the scattering matrix approach to quantum electron transport in meso- and nano-conductors. This approach is an alternative to the more conventional kinetic equation and Green's function approaches, and often is more efficient…
The electronic structure and thermoelectric properties of SnSe are studied by first-principles methods. The inclusion of van der Waals dispersive corrections improves the agreement of structural parameters with experiments. The bands…
We consider the electronic current through a one-dimensional conductor in the ballistic transport regime and show that the quantum oscillations of a weakly pinned single scattering target results in a temperature- and bias-voltage…
SiC is a robust semiconductor material considered ideal for high-power application due to its material stability and large bulk thermal conductivity defined by the very fast phonons. In this paper, however, we show that both…