Related papers: Effect of Exchange-Correlation Functionals on Scho…
We investigate how different interface geometries of an Al/Al$_2$O$_3$ junction, a common component of modern tunnel devices, affect electron transport through the tunnel barrier. We study six distinct Al/Al$_2$O$_3$ interfaces which differ…
The effective barrier height between an electrode and a ferroelectric (FE) depends on both macroscopic electrical properties and microscopic chemical and electronic structure. The behavior of a prototypical electrode/FE/electrode structure,…
In this paper, the electrical behavior of tungsten carbide (WC) Schottky barrier on 4H-SiC was investigated. First, a statistical current-voltage (I-V) analysis in forward bias, performed on a set of equivalent diodes, showed a symmetric…
Two-dimensional (2D) semiconductors are a promising solution for the miniaturization of electronic devices and for the exploration of novel physics. However, practical applications and demonstrations of physical phenomena are hindered by…
Charge transport through metal-Mott-insulator interfaces is studied and compared with that through metal-band-insulator interfaces. For band insulators, rectification has been known to occur owing to a Schottky barrier, which is produced by…
Artificial neural networks (ANNs) have had an enormous impact on a multitude of sectors, from research to industry, generating an unprecedented demand for tailor-suited hardware platforms. Their training and execution is highly…
Band offsets at semiconductor-oxide interfaces are determined through a scheme based on hybrid density functionals, which incorporate a fraction $\alpha$ of Hartree-Fock exchange. For each bulk component, the fraction $\alpha$ is tuned to…
We develop a first-principles theory for Schottky barrier physics. The Poisson equation is solved completely self-consistently with the electrostatic charge density and outside the normal density functional theory (DFT) electronic structure…
The physical origin of Fermi level pinning (FLP) at metal/Ge interfaces has been argued over a long period. Using the Fe$_{3}$Si/Ge(111) heterostructure developed originally, we can explore electrical transport properties through atomically…
We present ab-initio local density FLAPW calculations on non-reactive N-terminated [001] ordered GaN/Ag and GaN/Au interfaces and compare the results (such as metal induced gap states and Schottky barrier heights) with those obtained for…
We predict it is possible to achieve high-efficiency room-temperature spin injection from a mag- netic metal into InAs-based semiconductors using an engineered Schottky barrier based on an InAs/AlSb superlattice. The Schottky barrier with…
Making a metal contact to the two-dimensional semiconductor MoS2 without creating a Schottky barrier is a challenge. Using density functional calculations we show that, although the Schottky barrier for electrons obeys the Schottky-Mott…
Incorporating self-interaction corrections (SIC) significantly improves chemical reaction barrier height predictions made using density functional theory methods. We present a detailed, orbital-by-orbital analysis of these corrections for…
The band alignment of semiconductor-metal interfaces plays a vital role in modern electronics, but remains difficult to predict theoretically and measure experimentally. For interfaces with strong band bending a main difficulty originates…
Schottky contacts (SC) at the ferromagnet/ZnO interface are good candidates for the realization and control of several semiconductor emerging magnetic phenomena such spin injection and spin-controlled photonics. In this work, we demonstrate…
The electrical contact to two-dimensional (2D)-semiconductor materials are decisive to the electronic performance of 2D-semiconductor field-effect devices (FEDs). The presence of a Schottky barrier often leads to a large contact resistance,…
Detecting interaction effects among predictors on the response variable is a crucial step in various applications. In this paper, we first propose a simple method for sure screening interactions (SSI). Although its computation complexity is…
The broken inversion symmetry at the ferromagnet (FM)/heavy-metal (HM) interface leads to spin-dependent degeneracy of the energy band, forming spin-polarized surface states. As a result, the interface serves as an effective medium for…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
An aluminum nitride (AlN) Schottky barrier diode (SBD) was fabricated on a nonpolar AlN crystal grown on tungsten substrate by physical vapor transport. The Ni/Au-AlN SBD features a low ideality factor n of 3.3 and an effective Schottky…