Related papers: Domain-Direct Band Gaps: Classification and Materi…
Although the direct or indirect nature of the bandgap transition is an essential parameter of semiconductors for optoelectronic applications, the understanding why some of the conventional semiconductors have direct or indirect bandgaps…
Metal mono-chalcogenide compounds offer a large variety of electronic properties depending on chemical composition, number of layers and stacking-order. Among them, the InSe has attracted much attention due to the promise of outstanding…
We study properties of quantim wires with spin-orbit coupling and time reversal symmetry breaking, in normal and superconducting states. Electronic band structures are classified according to quasi-one-dimensional magnetic point groups, or…
We performed high-throughput density functional theory calculations of optical matrix elements between band edges across a diverse set of non-magnetic two-dimensional monolayers with direct band gaps. Materials were ranked as potential…
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…
UVA to NIR with multi-directional photo responses have been found on metal (Au)/n-Si device. A reasonable explanation has not been found in various physical models of Si-devices for the phenomena. We approached a zero-gap at X (reciprocal…
Adding a few atomic percent of Bi to III--V semiconductors leads to significant changes in their electronic structure and optical properties. Bismuth substitution on the pnictogen site leads to a large increase in spin-orbit splitting…
The band structure of a crystal may have points where two or more bands are degenerate in energy and where the geometry of the Bloch state manifold is singular, with consequences for material and transport properties. Ultracold atoms in…
Noncentrosymmetric superconductors can support flat bands of zero-energy surface states in part of their surface Brillouin zone. This requires that they obey time-reversal symmetry and have a sufficiently strong triplet-to-singlet-pairing…
Utilizations of silicon-based luminescent devices are restricted by the indirect-gap nature of diamond silicon. In this study, the high-throughput method is employed to expedite discoveries of direct-gap silicon crystals. The machine…
Using first principles calculations, we study the conduction band alignment, effective mass, and Fermi surface complexity factor of n-type Mg3Sb2-xBix (x = 0, 1, and 2) from the full ab initio band structure. We find that with increasing…
In a flat band superconductor, the charge carriers' group velocity vF is extremely slow, quenching their kinetic energy. The emergence of superconductivity thus appears paradoxical, as conventional BCS theory implies a vanishing coherence…
We employ first principles density-functional theory (DFT) and the Bethe-Salpeter equation (BSE) in the framework of tight-binding based maximally localized Wannier functions (MLWF-TB) model to investigate the electronic and optical…
The rhenium-based transition metal dichalcogenides (TMDs) are atypical of the TMD family due to their highly anisotropic crystalline structure and are recognized as promising materials for two dimensional heterostructure devices. The nature…
Two-dimensional (2D) band crossing semimetals (BCSMs) could be used to build a range of novel nanoscale devices such as superlenses and transistors. We find that symmorphic symmetry can protect a new type of robust 2D BCSMs, unlike the…
It is usually supposed that only low-symmetry two-dimensional (2D) materials exhibit anisotropy, here we show that high-symmetry 2D semiconductors can show significant anisotropy in momentum space due to the band structure anisotropy in…
We implement the Bogoliubov-de Gennes (BdG) equation in a screened Korringa-Kohn-Rostoker (KKR) method for solving, self-consistently, the superconducting state for 3d crystals. This method combines the full complexity of the underlying…
Layer-dependent electronic and structural properties of emerging graphitic carbon boron compound C3B are investigated using both density functional theory and the GW approximation. We discover that, in contrast to a moderate quasiparticle…
Diamond silicon (Si) is the leading material in current solar cell market. However, diamond Si is an indirect band gap semiconductor with a large energy difference (2.4 eV) between the direct gap and the indirect gap, which makes it an…
The design of band-gap metamaterials, i.e., metamaterials with the capability to inhibit wave propagation of a specific frequency range, has numerous potential engineering applications, such as acoustic filters and vibration isolation…