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A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays an important role. The basis functions here are taken to be…
In this study, we explore the heterointerface of MgB$_2$ film on SiC substrate at atomic scale using electron microscopy and spectroscopy. We detect ~1 nm MgO between MgB$_2$ and SiC. Atomic-level electron energy loss spectra (EELS) show…
Classical molecular-dynamics simulations have been carried out to investigate densification mechanisms in silicon dioxide thin films deposited on an amorphous silica surface, according to a simplified ion-beam assisted deposition (IBAD)…
The electronic structure modifications of WSe2 upon NO2-adsorption at room and low temperatures were studied by means of photoelectron spectroscopy. We found only moderate changes in the electronic structure, which are manifested as an…
We use microprobe Angle-Resolved Photoemission Spectroscopy (muARPES) to separately investigate the electronic properties of CuO2 planes and CuO chains in the high temperature superconductor, YBa2Cu4O8. In the CuO2 planes, a two dimensional…
Two dimensional van der Waals heterostructures (2D are of significant interest due to their intriguing physical properties that are critically defined by the constituent monolayers and their interlayer coupling . However, typical inorganic…
The millimeter sized monolayer and bilayer 2H-MoTe2 single crystal samples are prepared by a new mechanical exfoliation method. Based on such high-quality samples, we report the first direct electronic structure study on them, using…
The band gaps of isostructural Bi2OS2 and LaOBiS2 were examined using optical absorption and discussed with the band structures calculated based on the crystal structures determined using synchrotron X-ray diffraction. The Bi 6p and S 3p…
Ultrawide bandgap semiconductor gallium oxide (Ga2O3) and its polymorphs have recently attracted increasing attention across physics, materials science, and electronics communities. In particular, the self-organized formation of the…
We have performed first-principles calculations of Si/SiO$_2$ superlattices in order to examine their electronic states, confinement and optical transitions, using linearized-augmented-plane-wave techniques and density-functional theory.…
Predicting accurate band gaps and optical properties of lower-dimensional materials, including two-dimensional van der Waals (vdW) materials and their heterostructures, remains a challenge within density functional theory (DFT) due to their…
Integrating two-dimensional (2D) crystals into optical fibers can grant them optoelectronic properties and extend their range of applications. However, our ability to produce complicated structures is limited by the challenges of chemical…
The delicate interfacial conditions and behaviors play critical roles in determining the valuable physical properties of two-dimensional materials and their heterostructures on substrates. However, directly probing these complex interface…
We propose an accurate tight-binding parametrization for the band structure of MoS$_2$ monolayers near the main energy gap. We introduce a generic and straightforward derivation for the band energies equations that could be employed for…
Weyl nodes and Fermi arcs in type-II Weyl semimetals (WSMs) have led to lots of exotic transport phenomena. Recently, Mo$_{0.25}$W$_{0.75}$Te$_{2}$ has been established as a type-II WSM with Weyl points located near Fermi level, which…
In 2D topological insulators (TIs) based on semiconductor quantum wells such as HgTe/CdTe or InAs/GaSb/AlSb, spin polarized edge states have been predicted with a massless Dirac like dispersion. In a hard wall treatment based on the 4 x 4…
A GW calculation based on a truncated Coulomb interaction with an added small q limit was applied to 2D van der Waals heterolayered structures, and the Kane dispersion model was used to determine the accurate band gap edge. All ab initio…
Shortly after the discovery of Weyl semimetals properties related to the topology of their bulk band structure have been observed, e.g. signatures of the chiral anomaly and Fermi arc surface states. These essentially single particle…
The multi-quantum well (MQW) organic-inorganic perovskite offer an approach of tuning the exciton binding energy based on the well-barrier dielectric mismatch effect, which called the image charge effect. The exfoliation from MQW…
We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave…