相关论文: First-Principles Theory for Schottky Barrier Physi…
It is always some constraint that yields any nontrivial structure from statistical averages. As epitomized by the Boltzmann distribution, the energy conservation is often the principal constraint acting on mechanical systems. Here, we…
Hybrid halide perovskites such as methylammonium lead iodide (CH3NH3PbI3) exhibit unusually low free carrier concentrations despite being processed at low-temperatures from solution. We demonstrate, through quantum mechanical calculations,…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…
We study the dynamics of a chain of coupled particles subjected to a restoring force (Klein-Gordon lattice) in the cases of either periodic or Dirichlet boundary conditions. Precisely, we prove that, when the initial data are of small…
We prove the existence of the exact density-functional theory formalism for open electronic systems, and develop subsequently an exact time-dependent density-functional theory (TDDFT) formulation for the dynamic response. The TDDFT…
Nanoscale optoelectronics and molecular-electronics systems operate with current injection and nonequilibrium tunneling, phenomena that challenge consistent descriptions of the steady-state transport. The current affects the…
We present a barrier potential with bound states that is exactly solvable and determine the eigenfunctions and eigenvalues of the Hamiltonian. The equilibrium density matrix of a particle moving at temperature T in this nonlinear barrier…
The W/Si(001) Schottky barrier height is mapped to nanoscale dimensions using BEEM over a period of 21 days to observe changes in the interface electrostatics. Initially the average spectrum is fit to a Schottky barrier height of 0.71 eV…
We present a first principles account of Bloch Walls on the basis of relativistic Spin-Density Functional Theory in the Local Density Approximation (LDA). We argue that calculations based on this description will provide useful and novel…
The calculation of electron-phonon (e-ph) coupling from first principles is a topic of great interest in materials science, offering a robust, non-empirical framework to understand and predict a wide range of physical phenomena. While…
Schottky barrier inhomogeneities are expected at the metal/TMDC interface and this can impact device performance. However, it is difficult to account for the distribution of interface inhomogeneity as most techniques average over the…
We report results of the analysis of the spontaneous symmetry breaking (SSB) in the basic (actually, simplest) model which is capable to produce the SSB phenomenology in the one-dimensional setting. It is based on the Gross-Pitaevskii -…
One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients…
The 1D Schr\"odinger equation closed with the transparent boundary conditions(TBCs) is known as a successful model for describing quantum effects, and is usually considered with a self-consistent Poisson equation in simulating quantum…
We study dynamic nonequilibrium electron charging phenomena in ballistic molecular devices at room temperature that compromise their response to bias and whose nature is evidently distinguishable from static Schottky-type potential…
We develop a self-consistent first-principles framework for determining the screened Coulomb interaction strength (U) based on constrained dynamical mean-field theory (cDMFT). Unlike conventional approaches, this method incorporates…
Recently, an Enskog-type kinetic theory for Vicsek-type models for self-propelled particles has been proposed [T. Ihle, Phys. Rev. E 83, 030901 (2011)]. This theory is based on an exact equation for a Markov chain in phase space and is not…
An analytical solution to the nonlinear Poisson equation governing the inversion layer in metal-oxide-semiconductor (MOS) structures has recently been obtained, resolving a fundamental challenge in semiconductor theory first identified in…
Topological insulators (TIs) are materials that are insulating in the bulk but have zero band gap surface states with linear dispersion and are protected by time reversal symmetry. These unique characteristics could pave the way for many…
This letter reports the first demonstration of AlN Schottky diodes on bulk AlN substrates by metalorganic chemical vapor phase deposition (MOCVD) with breakdown voltages exceeding 3 kV. The devices exhibited good rectifying characteristics…