Related papers: Interfacial Reconstructions and Engineering in III…
The interfacial structure plays a critical role in modern optoelectronics. Currently multilayer electrodes are used to optimize the injection and lifetime properties. The choice of interlayer is not universal, with different effects for the…
Engineering the electronic structure of organics through interface manipulation, particularly the interface dipole and the barriers to charge carrier injection, is of essential importance to improved organic devices. This requires the…
A central goal of modern materials physics and nanoscience is control of materials and their interfaces to atomic dimensions. For interfaces between polar and non-polar layers, this goal is thwarted by a polar catastrophe that forces an…
Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
Metasurfaces control optical wavefronts via arrays of nanoscale resonators laid out across a surface. When combined with III-V semiconductors with strong optical nonlinearities, a variety of nonlinear effects such as harmonic generation and…
A general model for treating the effects of three dimensional interface roughness (IFR) in layered semiconductor structures has been derived and experimentally verified. Configurational averaging of the IFR potential produces an effective…
The basic properties of point defects (atomic geometry, the position of charge-transfer levels, and formation energies) on the (110) surface of GaAs, GaP, and InP have been calculated employing density-functional theory. Based on these…
a-Quartz surfaces functionalized with hydroxyl and methyl groups provide a versatile platform for controlling interfacial properties critical to applications such as catalysis, protective coatings, and energy conversion. The arrangement of…
We present the model of a quantum dot (QD) consisting of a spherical core-bulk heterostructure made of 3D topological insulator (TI) materials, such as PbTe/Pb$_{0.31}$Sn$_{0.69}$Te, with bound massless and helical Weyl states existing at…
Interfacial charge transfer (ICT) provides a powerful route to engineer electronic phases in correlated oxide heterostructures, yet predictive design principles remain elusive. Here, we systematically investigate superlattices composed of…
The Hubbard model on a semi-infinite three-dimensional lattice is considered to investigate electron-correlation effects at single-crystal surfaces. The standard second-order perturbation theory in the interaction U is used to calculate the…
Coupled colloidal quantum dot molecules composed of two fused CdSe/CdS core/shell sphere monomers were recently presented. Upon fusion, the potential energy landscape is changing into two quantum dots separated by a pre-tuned potential…
Absorption spectra of neutral, negatively and positively charged semiconductor quantum dots are studied theoretically. We provide an overview of the main energetic structure around the p-shell transitions, including the influence of nearby…
Semiconductor quantum dots, where electrons or holes are isolated via electrostatic potentials generated by surface gates, are promising building blocks for semiconductor-based quantum technology. Here, we investigate double quantum dot…
Faceted interfaces are a key feature in self-resembling morphologies of many microstructures generated from solid state phase transformations. Interpretations, predictions and simulations of the faceted morphologies remain a challenge,…
Control of the interlayer twist angle in two-dimensional (2D) van der Waals (vdW) heterostructures enables one to engineer a quasiperiodic moir\'e superlattice of tunable length scale. In twisted bilayer graphene (TBG), the simple moir\'e…
Non-toxic III-V quantum dots (QDs) are plagued with a higher density of performance-limiting trap states than II-VI and IV-VI QDs. Such trap states are generally understood to arise from under-coordinated atoms on the QD surface. Here, we…
We experimentally investigate charge transport through the interface between a gold electrode and a black phosphorus single crystal. The experimental $dI/dV(V)$ curves are characterized by well developed zero-bias conductance peak and two…
We analyze the tunnel coupling between an impurity state located in a $\delta$-layer and the 2D delocalized states in the quantum well (QW) located at a few nanometers from the $\delta$ -- layer. The problem is formulated in terms of…