相关论文: First-principles study of electron transport in Sc…
We use first-principles electronic-structure theory to determine the intra- and inter-valley electron-alloy scattering parameters in n-type GeSn alloys. These parameters are used to determine the alloy scattering contributions to the n-type…
In highest quality organic single-crystal field-effect transistors, electron transport occurs in the band-like regime, with the carrier mobility increasing upon lowering temperature. Neither the microscopic nature of this regime, nor why it…
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…
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…
Epitaxial, n-type ZnO films grown by a laser molecular-beam epitaxy method were investigated by the temperature-dependent Hall-effect technique. The 300-K carrier concentration and mobility were about $n_s \sim 10^{16}$ cm$^{-3}$ and 440…
We present density functional theory calculations of the phonon-limited mobility in n-type monolayer graphene, silicene and MoS$_2$. The material properties, including the electron-phonon interaction, are calculated from first-principles.…
GeSn has emerged as a promising material for spintronics due to its long spin-lifetime, compatibility with silicon technology, high mobility and tunable electronic properties. Of particular interest is the transition from an indirect to a…
The transport and noise properties of Pr_{0.7}Ca_{0.3}MnO_{3} epitaxial thin films in the temperature range from room temperature to 160 K are reported. It is shown that both the broadband 1/f noise properties and the dependence of…
We have measured the magnetotransport properties and Hall effect of a series of epitaxial NbN films grown on (100) oriented single crystalline MgO substrate under different conditions using reactive magnetron sputtering. Hall effect…
The electrical conductivity ratio (ECR) method can be used to analyze carrier scattering mechanism (CSM) without the need of magenetic transport measurements. In this work, the applicability of the ECR method in the analysis of complex…
We introduce a computational framework for first-principles density matrix transport within the Wigner function formalism to predict transport of quantum-mechanical degrees of freedom such as spin over long time and length scales. This…
We investigate the electronic and vibrational spectra of SrTiO$_3$, as well as the coupling between them, using first-principles calculations. We compute electron-phonon scattering rates for the three lowest-energy conduction bands and use…
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…
Predicting charge transport in organic molecular crystals is notoriously challenging. Carrier mobility calculations in organic semiconductors are dominated by quantum chemistry methods based on charge hopping, which are laborious and only…
The electronic structure of Sc1-xVxNy epitaxial films with different alloying concentrations of V are investigated with respect to effects on thermoelectric properties. Band structure calculations on Sc0.75V0.25N indicate that V 3d states…
The half-Heusler (hH) compounds are currently considered promising thermoelectric (TE) materials due to their favorable thermopower and electrical conductivity. Accurate estimates of these properties are therefore highly desirable and…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
We investigate the electrical properties of nominally undoped, 10-40-nm-thick ScN(111) layers grown on nearly lattice-matched GaN:Fe/Al$_2$O$_3$(0001) templates by plasma-assisted molecular beam epitaxy. Hall-effect measurements yield…
An elongation method based on ab initio quantum chemistry approaches is presented. It allows to study electronic structures and coherent electron transportation properties of single-walled carbon nanotubes (SWCNTs) up to 22nm in length…
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…