Related papers: Band offsets of semiconductor heterostructures: a …
We apply hard X-ray photoelectron spectroscopy (HAXPES) to investigate the electronic structures in ~50-nm thick epitaxial GaP layers grown on Si(001) under different conditions. Depth profiles of the local binding energies for the core…
Superconducting high-entropy alloys (HEAs) are a newly burgeoning field of unconventional superconductors and raise intriguing questions about the presence of superconductivity in highly disordered systems, which lack regular phonon modes.…
Highly mismatched alloys (HMA's) are a class of semiconductor alloys with large electronegativity differences between the alloying elements. We predict the absorption spectrum due to transitions between the split bands of a doped highly…
The prediction of material-specific properties of superconducting systems such as the electronic structure and the transition temperature is one of the major challenge in modern solid-state physics. In this paper we present the first…
Using first-principles computations, we study the effect of epitaxial strains on electronic structure variations across ZnSe/ZnTe nano-heterostructures. Epitaxial strains of various types are modeled using pseudomorphic ZnSe/ZnTe…
We performed first-principles density functional theory (DFT) and GW calculations to investigate electronic structures of bulk and few-layer PdSe2. We obtained the quasiparticle band structure of bulk PdSe2, and the obtained energy gap…
Among different topological and related phases of condensed matter, nodal semimetals occupy a special place - the electronic band topology in these materials is related to three-dimensional bulk, rather than to surface, states. A great…
The band structure of fully hydrogenated Si nanosheets and nanotubes are elucidated by the use of an empirical tight-binding model. The hydrogenated Si sheet is a semiconductor with indirect band gap of about 2.2 eV. The symmetries of the…
When semiconducting transition metal dichalcogenides heterostructures are stacked the twist angle and lattice mismatch leads to a periodic moir\'e potential. As the angle between the layers changes, so do the electronic properties. As the…
We report calculations of the electronic structure of CaB$_6$ using the weighted density approximation (WDA) to density functional theory. We find a semiconducting band structure with a sizable gap, in contrast to local density…
We present ab initio calculations of the electronic and optical properties of hexagonal SiGe alloys in the lonsdaleite structure. Lattice constants and electronic band structures in excellent agreement with experiment are obtained using…
Designer heterostructures, where the desired physics emerges from the controlled interactions between different components, represent one of the most powerful strategies to realize unconventional electronic states. This approach has been…
The ability to engineer atomically thin nanoscale lateral heterojunctions (HJs) is critical to lay the foundation for future two-dimensional (2D) device technology. However, the traditional approach to creating a heterojunction by direct…
Iron-chalcogenide superconductors display rich phenomena caused by orbital-dependent band shifts and electronic correlations. Additionally, they are potential candidates for topological superconductivity due to the band inversion between…
Two-dimensional (2D) material heterostructures have attracted considerable attention owing to their interesting and novel physical properties, which expand the possibilities for future optoelectronic, photovoltaic, and nanoelectronic…
Heterojunctions between three-dimensional (3D) semiconductors with different bandgaps are the basis of modern light-emitting diodes, diode lasers, and high-speed transistors. Creating analogous heterojunctions between different…
We have studied the In$_{x}$Ga$_{1-x}$As/In$_{y}$Al$_{1-y}$As (001) interface using first-principles ab-initio pseudopotential calculations, focusing on the effects of alloy composition and strain state on the electronic properties. In…
We apply the frozen density embedding method, using a full relaxation of embedded densities through a freeze-and-thaw procedure, to study the electronic structure of several benchmark ground-state charge-transfer complexes, in order to…
Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…
We have performed accurate \emph{ab--initio} pseudopotential calculations for the structural and electronic properties of ZnSe/GaAs(001) heterostructures with interface configurations accounting for charge neutrality prescriptions. Beside…