Related papers: Experimental quantification of atomically-resolved…
Epitaxial growth has become a promising route to achieve highly crystalline continuous two-dimensional layers. However, high-quality layer production with expected electrical properties is still challenging due to the defects induced by the…
The GaAs/GaAsN interface band offset is calculated from first principles. The electrostatic potential at the core regions of the atoms is used to estimate the interface potential and align the band structures obtained from respective bulk…
A key issue in the development of high-performance semiconductor devices is the ability to properly measure active dopants at the nanometer scale. 4D scanning transmission electron microscopy and off-axis electron holography have opened up…
The discovery of ferromagnetism in Mn doped GaAs [1] has ignited interest in the development of semiconductor technologies based on electron spin and has led to several proof-of-concept spintronic devices [2-4]. A major hurdle for realistic…
Band edge and energy levels of truncated pyramidal In_x Ga_(1-x) As/GaAs (001) quantum dots are studied by single-band effective mass approach, and the dependence to stoichiometric percentages is investigated. It is shown that enhancement…
We calculate the electronic structure of germanium-tin (Ge$_{1-x}$Sn$_{x}$) binary alloys for $0 \leq x \leq 1$ using density functional theory (DFT). Relaxed alloys with semiconducting or semimetallic behaviour as a function of Sn…
We report the influence of the In mole fraction on the material and electrical characteristics of p-i-n InxGa1-xN homojunctions (x = 0.10-0.40) synthesized by plasma-assisted molecular-beam epitaxy on GaN-on-sapphire substrates. Junctions…
The exploration of two-dimensional (2D) antiferromagnetic (AFM) materials has shown great promise and interest in tuning the magnetic and electronic properties as well as studying magneto-optical effects. The current work investigates the…
The alchemical mixing approximation which is the ab initio pseudopotential specific implementation of the virtual crystal approximation (VCA), offered in the ABINIT package, has been employed to study the wurtzite (WZ) and zinc blende (ZB)…
III-Nitride light emitting diodes (LEDs) are widely used in a range of high efficiency lighting and display applications, which have enabled significant energy savings in the last decade. Despite the wide application of GaN LEDs, transport…
In this study we investigate the functional behavior of the intensity in high-angle annular dark field (HAADF) scanning transmission electron micrograph (STEM) images. The model material is a silica particle (20 nm) gel at 5 wt%. By…
InGaN is an ideal alloy system for optoelectronic devices due its tunable band gap. Yet high-quality InGaN requires high In concentration, which is a challenging issue that limits its use in green-light LEDs and other devices. In this…
We developed new modified embedded-atom method (MEAM) interatomic potentials for the Mg-Al alloy system using a first-principles method based on density functional theory (DFT). The materials parameters, such as the cohesive energy,…
The performance of density functional theory (DFT) approximations for predicting materials thermodynamics is typically assessed by comparing calculated and experimentally determined enthalpies of formation from elemental phases, {\Delta}Hf.…
High real-space resolution atomic pair distribution functions (PDF)s from the alloy series Ga_1-xIn_xAs have been obtained using high-energy x-ray diffraction. The first peak in the PDF is resolved as a doublet due to the presence of two…
Anharmonicity of the inter-atomic potential is taken into account for the quantitative simulation of the conduction and valence band offsets for highly-strained semiconductor heterostructures. The anharmonicity leads to a weaker compressive…
DNA origami nanostructures provide programmable control over nanoscale geometry but remain challenging to image due to their low atomic number. Here, we systematically evaluate imaging strategies for both stained and unstained DNA origami…
The bandstructure of the zinc-blende phase of AlN, GaN, InN is calculated employing the exact-exchange (EXX) Kohn-Sham density-functional theory and a pseudopotential plane-wave approach. The cation semicore d electrons are treated both as…
The coherence of quantum dot qubits fabricated in semiconductors is often limited by charge noise from defects in gate dielectrics, which are material- and process-dependent. Characterizing these defects is an important step towards…
Understanding the relationship between atomic structure (order) and chemical composition (chemistry) is critical for advancing materials science, yet traditional spectroscopic techniques can be slow and damaging to sensitive samples.…