Related papers: Large electronic bandwidth in solution-processable…
Hexagonal Boron Nitride substrates have been shown to dramatically improve the electric properties of graphene. Recently, it has been observed that when the two honeycomb crystals are close to perfect alignment, strong lattice distortions…
Recent progress in porous carbon materials has highlighted the importance of structural design in controlling emergent physicochemical properties. In this context, hydrogen-substituted graphdiyne (HsGDY), a three-dimensional framework…
We investigate the electronic structure of ternary palladates $A$Pd$_3$O$_4$ ($A$ = Sr, Ca) using valence band photoemission spectroscopy and band structure calculations. Overall width of the valence band and energy positions of various…
We carried out a first principles investigation on the microscopic properties of nickel-related defect centers in diamond. Several configurations, involving substitutional and interstitial nickel impurities, have been considered either in…
The electronic transport properties and switching mechanism of single photochromic diarylethene derivatives sandwiched between two gold surfaces with closed and open configurations are investigated by a fully self-consistent nonequilibrium…
The nature of enhanced photoemission in disordered and amorphous solids is an intriguing open question. A point in case is light emission in silicon, which occurs when the material is porous or nanostructured, but the effect is absent in…
Crystalline semiconductors may exist in different polytypic phases with significantly different electronic and optical properties. In this paper, we calculate the electronic structure and optical properties of diamond, Si and Ge in the…
Controlling the electronic structure of two-dimensional materials using the combination of twist angle and electrostatic doping is an effective means to induce emergent phenomena. In bilayer graphene with an interlayer twist angle near the…
We investigate non-Hermitian photonic crystals in which the lossy and lossless constituents share the same real permittivity and differ only in their imaginary part. We characterize the complex band structure and reflection response of both…
We perform a theoretical and numerical study of the optical properties of both direct and inverse three-dimensional (3D) chiral woodpile structures, and a corresponding chiral Bragg stack. We compute transmission spectra in the helical…
The band structure of an Si inverse diamond structure whose lattice point shape was vacant regular octahedrons, was calculated using plane wave expansion method. A complete photonic band gap was theoretically confirmed at around 0.4 THz. It…
We have studied the reflectivity of CMOS-compatible three-dimensional silicon inverse woodpile photonic crystals at near-infrared frequencies. Polarization-resolved reflectivity spectra were obtained from two orthogonal crystal surfaces…
Generally, lattice distortions play a key role in determining the ground states of materials. Although it is well known that trigonal distortions are generic to most two-dimensional transition metal dichalcogenides, the impact of this…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
This work introduces a new class of two-dimensional crystals with the structure AC$_8$XC$_8$, consisting of two layers of graphene, a chalcogen (X = O, S, Se, Te) intercalation layer, and an alkaline earth (A = Be, Ca, Mg, Sr, Ba) adlayer.…
First-principles calculations were performed to investigate the electronic structure of two-dimensional (2-D) Ge, Sn, and Pb without and with the presence of an external electric field in combination with spin-orbit coupling. Tight-binding…
We show that the nonlinear interactions between x rays and longer wavelengths in crystals depend strongly on the band structure and related properties. Consequently, these types of interactions can be used as a powerful probe for…
The crystal structure of a material creates a periodic potential that electrons move through giving rise to the electronic band structure of the material. When two-dimensional materials are stacked, the twist angle between the layers…
We study characteristic electronic structures in an extended martini lattice model and propose its materialization in $\pi$-electron networks constructed by designated chemisorption on graphene and silicene. By investigating the minimal…
We study the valence band structure of ReSe$_{2}$ crystals with varying thickness down to a single layer using nanoscale angle-resolved photoemission spectroscopy and density functional theory. The width of the top valence band in the…