Related papers: Bulk and nano GaN: Role of Ga d states
We have performed density functional theory (DFT) calculations to characterize the energetics, and the atomic and electronic structure, of stacking faults in GaN, both in the stable hexagonal wurtzite (wz) phase and in the metastable cubic…
Gaussian states have played on important role in the physics of continuous-variable quantum systems. They are appealing for the experimental ease with which they can be produced, and for their compact and elegant mathematical description.…
Deterministic band gap in quasi-one-dimensional nanoribbons is prerequisite for their integrated functionalities in high-performance molecular-electronics based devices. However, multiple band gap values commonly observed in the same width…
A critical study of the wave mechanics of a particle trapped in a 1-D box having infinite potential walls and small flexibility in its size reveals its several important and hither to unknown aspects which could be relevant for better…
The $V_N N_B$ defect in hexagonal boron nitride (h-BN), comprising a nitrogen vacancy adjacent to a nitrogen-for-boron substitution, is modelled in regard to its possible usefulness in a nanophotonics device. The modelling is done on both a…
We discuss the implementation of quasiparticle calculations for point defects on semiconductor surfaces and, as a specific example, present an ab initio study of the electronic structure of the As vacancy in the +1 charge state on the…
The contribution of the fundamental gap E_ as well as those of the E_ + Delta(so) and E+ transitions to the dielectric function of GaAs1-xNx alloys near the band edge were determined from variable-angle spectroscopic ellipsometry and…
Capacitance-voltage (C-V) characteristics are important for understanding fundamental electronic structures and device applications of nanomaterials. The C-V characteristics of graphene nanoribbons (GNRs) are examined using self-consistent…
Growth kinetics of AlGaN in NH3 MBE under significant Ga desorption was studied. It was found that the addition of gallium stimulates 2D growth and provides better morphology of films compared to pure AlN. The effect was experimentally…
(In,Ga)N insertions embedded in self-assembled GaN nanowires are of current interest for applications in solid state light emitters. Such structures exhibit a notoriously broad emission band. We use cathodoluminescence spectral imaging in a…
We study the density of states in graphene at high magnetic field, when the physics is dominated by strong correlations between electrons. In particular we use the method of Haldane pseudopotentials to focus on almost empty or almost filled…
We present a detailed theoretical study of the electronic spectrum and Zeeman splitting in hole quantum wires. The spin-3/2 character of the topmost bulk-valence-band states results in a strong variation of subband-edge g factors between…
Solid-melt interfaces play a pivotal role in governing crystal growth and metal-mediated epitaxy of gallium nitride (GaN) and other semiconductor materials. Using atomistic simulations based on machine-learning interatomic potentials…
The electronic properties graphene nanoflakes (GNFs) with embedded hexagonal boron nitride (hBN) domains are investigated by combined {\it ab initio} density functional theory calculations and machine learning techniques. The energy gaps of…
Ultrascaled GaSe field effect transistors are investigated through ab initio calculations. GaSe monolayers, 3 nm long, exhibit excellent performance with reduced short-channel effects and considerable high ON-current. Such device…
Mismatched junctions formed by two C$_3$N zigzag nanoribbons of different widths provide a useful setting for studying quantum interference effects involving edge state transport. A crucial ingredient for this interference to appear is,…
We report on a comparative study of the valence band electronic structure of NiO as bulk material and of NiO as impurity in MgO. From the impurity we have been able to determine reliably the parameters which describe the local correlations,…
Optical properties of GaAsN system with nitrogen concentrations in the range of 0.9-3.7% are studied by full-potential LAPW method in a supercell approach. The E+ transition is identified by calculating the imaginary part of the dielectric…
For the development of reliable vertical GaN transistors, a detailed analysis of the robustness of the gate stack is necessary, as a function of the process parameters and material properties. To this aim, we report a detailed analysis of…
Semiconductor nanolasers based on micro disks, photonic crystal cavities, and metallo-dielectric nanocavities have been studied during the last decade for on-chip light source applications. However, practical realization of low threshold,…