Related papers: First-principles study of electron transport in Sc…
The calculated electron mobility for a graphene nanoribbon as a function of applied electric field has been found to have a large threshold field for entering a nonlinear transport regime. This field depends on the lattice temperature,…
In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative…
Electron transport is studied in surface oxidized single-crystal copper thin films with a thickness of up to 5.6 nm by applying density functional theory and density functional tight binding methods to determine electron transport…
Mobility is a key parameter for SnO2, which is extensively studied as a practical transparent oxide n-type semiconductor. In experiments, the mobility of electrons in bulk SnO2 single crystals varies from 70 to 260 cm2V-1s-1 at room…
Aluminum nitride is a promising ultra-wide band gap semiconductor for optoelectronics and power electronics. However, its practical applications have been limited by challenges with doping and achieving high electrical conductivity. Recent…
We provide the first observation of weak localization in high carrier density two-dimensional electron gas in AlInN/GaN heterostructures; at low temperatures and low fields the conductivity increases with increasing magnetic field. Weak…
The electronic transport behaviour of materials determines their suitability for technological applications. We develop an efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first…
The anisotropic electron transport in the (001) plane of sublimation-grown Cl$_{2}$-NDI (naphthalene diimide) single crystals is analysed over a temperature range between 175 K and 300 K. Upon cooling from room temperature to 175 K the…
Ion implantation is a powerful approach for tuning the electrical properties of materials through controlled doping and defect engineering, with applications in thermoelectrics and microelectronics. Scandium nitride (ScN) is particularly…
Electron-electron (e-e) collisions can impact transport in a variety of surprising and sometimes counterintuitive ways. Despite strong interest, experiments on the subject proved challenging because of the simultaneous presence of different…
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…
ScN material is an emerging semiconductor with an indirect bandgap. It has attracted attention for its thermoelectric properties, use as seed layers, and for alloys for piezoelectric application. ScN or other transition metal nitride…
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…
Transparent and conductive ZnO:Ga thin films are prepared by laser molecular-beam epitaxy. Their electron properties were investigated by the temperature-dependent Hall-effect technique. The 300-K carrier concentration and mobility were…
We present a combined treatment of the non-equilibrium dynamics and transport of electrons and phonons by carrying out \textit{ab initio} calculations of the fully coupled electron and phonon Boltzmann transport equations. We find that the…
Interactions of charge carriers with lattice vibrations, or phonons, play a critical role in unconventional electronic transport of metals and semimetals. Recent observations of phonon-mediated collective electron flow in bulk semimetals,…
We present a comprehensive ab initio study of the influence of band structure corrections, particularly the electron effective mass, on the phonon-limited electron drift and Hall mobilities of GaAs. Our approach is based on the DFT+$U$…
The transparent conducting oxide SnO2 is a wide bandgap semiconductor that is easily n-type doped and widely used in various electronic and optoelectronic applications. Experimental reports of the electron mobility of this material vary…
BaSnO$_3$ (BSO) is a promising transparent conducting oxide (TCO) with reported room-temperature (RT) Hall mobility exceeding 320 cm$^{2}$V$^{-1}$s$^{-1}$. Among perovskite oxides, it has the highest RT mobility, about 30 times higher than…
Phonon-assisted tunneling plays a crucial role for electronic device performance and even more so with future size down-scaling. We show how one can include this effect in large-scale first-principles calculations using a single "special…