相关论文: Built-in potential and band alignment of matter

We present an analytical one-dimensional model potential for the description of electronic interface states that form at the interface between a metal surface and flat-lying adlayers of $\pi$-conjugated organic molecules. The model utilizes…

The phenomenon of electrowetting, i.e., the dependence of the macroscopic contact angle of a fluid on the electrostatic potential of the substrate, is analyzed in terms of the density functional theory of wetting. It is shown that…

The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…

We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…

A simple expression is derived for the band structure of a one-dimensional periodic potential in terms of two solutions of the Schroedinger equation within the unit cell, one with a zero-derivative boundary condition on the left-hand end of…

Using a first-principles classical many-body simulation of a Hall bar, we study the necessary conditions for the formation of the Hall potential: (i) Ohmic contacts with metallic reservoirs, (ii) electron-electron interactions, and (iii)…

With few systems of technological interest having been studied as extensively as elemental silicon, there currently exists a wide disparity between the number of predicted low-energy silicon polymorphs and those, which have been…

Based on the Gauss law for the electric field, a new integral formula is deduced together with one of its possible applications, in the area of semiconductor junctions, specifically an analytical formula for the built-in potential of…

We study whether the stationary state of two bulk-driven systems slowly exchanging particles can be described by the equality of suitably defined nonequilibrium chemical potentials. Our main result is that in a weak contact limit, chemical…

A closed form of the electrostatic potential of a homogeneously charged cube is derived by integration. The exact result is compared with multipole expansions for the exterior and interior of the cube. The electrostatic potential of a…

Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…

A major barrier to decentralized, near-patient diagnostics is the lack of a signal transduction modality that is both analytically precise and accessible at the point of care. Optical readouts remain instrument-dependent and difficult to…

This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…

Recent experimental synthesis of two-dimensional (2D) heterostructures opens a door to new opportunities in tailoring the electronic properties for novel 2D devices. Here, we show that a wide range of lateral 2D heterostructures could have…

We consider a one-dimensional membrane-in-the-middle model for a cavity that consists of two fixed, perfect mirrors and a mobile dielectric membrane between them that has a constant electric susceptibility. We present a sequence of exact…

A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…

Surface impedance is an important concept in classical wave systems such as photonic crystals (PCs). For example, the condition of an interface state formation in the interfacial region of two different one-dimensional PCs is simply Z_SL…

Chemical potential is an effective way to drive phase transition or express wettability. In this letter, we present a chemical-potential-based lattice Boltzmann model to simulate multiphase flows. The nonideal force is directly evaluated by…

It is shown that electromagnetic potentials convey physical information beyond that supplied by electric and magnetic fields alone, and are thus more fundamental. Observable physical properties can impose conditions on the selection of…

A theory is constructed for dense ionic solutions near charged planar walls that is valid for strong inter-ionic correlations. This theory predicts a fluctuation-induced, first-order transition and spontaneous charge density ordering at the…