相关论文: Energy-level alignment at organic/inorganic interf…
Electrical properties of metal-semiconductor (M/SC) and metal/oxide/SC structures built with Zr or ZrO\_2 deposited on oxygen-terminated surfaces of (001)-oriented diamond films, comprising a stack of lightly p-doped diamond on a heavily…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
An analytical model is developed to investigate the interaction of quasi longitudinal (qP) waves with a perfectly bonded interface between a thermo piezoelectric half space and a functionally graded piezoelectric half space. The formulation…
The structural and electronic properties of the wurtzite phase of the InAs and GaAs compounds are, for the first time, studied within the framework of Density Functional Theory (DFT). We used the full-potential linearized augmented plane…
We study the electronic and magnetic properties of the interfaces between the half-metallic Heusler alloy NiMnSb and the binary semiconductors InP and GaAs using two different state-of-the-art full-potential \textit{ab-initio} electronic…
Motivated by recent theoretical and experimental studies on the role of flatbands in the thermoelectric properties of Ni$_3$In$_{1-x}$Sn$_x$ compounds, we investigate electron transport in two minimal one-dimensional flatband models, the…
Extensive molecular simulations are applied to characterize the equilibrium dynamics, entanglement topology, and nonlinear extensional rheology of symmetric ring-linear polymer blends with systematically varied ring fraction $\phi_R$.…
A simple theoretical method for deducing the effective bond-orbital model (EBOM) of III-nitride wurtzite (WZ) semiconductors is presented. In this model, the interaction parameters for zinc-blende (ZB) structures are used as an initial…
At interfaces between conventional materials, band bending and alignment are classically controlled by differences in electrochemical potential. Applying this concept to oxides in which interfaces can be polar and cations may adopt a mixed…
The mechanism of heat transfer and the contribution of electron-phonon coupling to thermal conductance of a metal-semiconductor interface remains unclear in the present literature. We report ab initio simulations of a technologically…
Graphene and its multilayers have attracted considerable interest owing to the fourfold spin and valley degeneracy of their charge carriers, which enables the formation of a rich variety of broken-symmetry states and raises the prospect of…
Three driving forces control the energy level alignment between transition-metal oxides and organic materials: the chemical interaction between the two materials, the organic electronegativity and the possible space charge layer formed in…
Energy levels, magnetic dipole, and electric quadrupole hyperfine structure of the superheavy element rutherfordium (Rf, $Z$=104) and its first three ions are calculated using a combination of the configuration interaction, coupled-cluster…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
Unlike in ordinary metals, in graphene, phonon structure can be seen in the quasiparticle electronic density of states, because the latter varies on the scale of the phonon energy. In a magnetic field, quantization into Landau levels…
Blending of semiconductors for controlling the energy levels (band structure engineering) is an important technique, in particular, for optoelectronic applications. The underlying physics is the delocalized Bloch states, which average over…
We study the potential and the charge distribution across the interface of a plasma and a dielectric wall. For this purpose, the charge bound to the wall is modelled as a quasi-stationary electron surface layer which satisfies Poisson's…
The quantum interaction between molecules and electrode s material at molecules-electrode interfaces is a major ingredient in the electronic transport properties of organic junctions. Driven by the coupling strength between the two…
Fast prediction of the synthesizability conditions of materials remains challenging, even assuming synthesis under thermodynamic equilibrium. Approaches solely based on convex stability hulls neglect finite-temperature effects, while…
Free electron approximation for electron states in poly($p$-phenylene vinylene) and other conjugated systems is developed. It provides simple and clear analytical expressions for energies of electron states and for wave functions. The…