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Very recently, the tetragonal BiOCuS was synthesized and declared as a new superconducting system with Fe-oxypnictide - related structure. Here, based on first-principle FLAPW-GGA calculations, the structural parameters, electronic bands…
Hexagonal SiGe is a promising material for combining electronic and photonic technologies. In this work, the energetic, structural, elastic and electronic properties of the hexagonal polytypes (2$H$, 4$H$ and 6$H$) of silicon and germanium…
Two-dimensional layered semiconductor black phosphorus (BP), a promising pressure induced Dirac system as predicted by band structure calculations, has been studied by $^{31}$P-nuclear magnetic resonance. Band calculations have been also…
$\gamma$-Graphyne is the most symmetric sp2/sp1 allotrope of carbon, which can be viewed as graphene uniformly expanded through insertion of two-carbon acetylenic units between all the aromatic rings. To date, synthesis of bulk…
The 8-Pmmn borophene, a boron analogue of graphene, hosts tilted and anisotropic massless Dirac fermion quasiparticles owing to the presence of the distorted graphene-like sublattice. First-principles calculations show that the stacked…
Wave polarization contains valuable information for electromagnetic signal processing and the ability to manipulate it can be extremely useful in photonic devices. In this work, we propose designs comprised of one of the emerging and…
Edge atomic configuration often plays an important role in dictating the properties of finite-sized two-dimensional (2D) materials. By performing ab initio calculations, we identify a highly stable zigzag edge of phosphorene, which is the…
We theoretically investigate 3D layered crystals of alternating graphene and hBN layers with different symmetries. Depending on the hopping parameters between the graphene layers, we find that these synthetic 3D materials can feature…
By performing \emph{ab initio} calculations for one- to four-layer black phosphorus within the $GW$ approximation, we obtain a significant difference in the band gap ($\sim$1.5 eV), which is in line with recent experimental data. The…
Recently, a new carbon 3D carbon allotrope named pentadiamond was proposed. Pentadiamond is composed of carbon atoms in mixed sp$^2$ and sp$^3$-like hybridization. In this work, we have carried out a detailed investigation of the electronic…
In this work, we foresee the structure of a new class of borophenes with smaller 2D densities of atoms than those explored so far for 2D boron crystals. Boron atoms in the porous borophenes tend to be $5$-coordinated in contrast to commonly…
Black phosphorus is a monoatomic semiconducting layered material that degrades exothermically in the presence of light and ambient contaminants. Its degradation dynamics remain largely unknown. Even before degradation, local-probe studies…
The large family of layered transition-metal dichalcogenides is widely believed to constitute a second family of two-dimensional (2D) semiconducting materials that can be used to create novel devices that complement those based on graphene.…
Phosphorene, a single layer of black phosphorus, is a direct-band gap two-dimensional semiconductor with promising charge and spin transport properties. The electronic band structure of phosphorene is strongly affected by the structural…
The band structure of single-layer black phosphorus and the effect of strain are predicted using density functional theory and tight-binding models. Having determined the localized orbital composition of the individual bands from…
Group theory analysis for two-dimensional elemental systems related to phosphorene is presented, including (i) graphene, silicene, germanene and stanene, (ii) dependence on the number of layers and (iii) two stacking arrangements. Departing…
The possibility of hybridizing collective electronic motion with mid-infrared (mid-IR) light to form surface polaritons has made van der Waals layered materials a versatile platform for extreme light confinement and tailored nanophotonics.…
The elemental two-dimensional (2D) materials such as graphene, silicene, germanene, and black phosphorus have attracted considerable attention due to their fascinating physical properties. Structurally they possess the honeycomb or…
We investigate the impact of the encapsulation with hexagonal boron nitride (h-BN) on the Raman spectrum of few layer black phosphorus. The encapsulation results in a significant reduction of the line width of the Raman modes of black…
Black phosphorus is a very promising material for telecommunication due to its direct bandgap and strong resonant absorption in near-infrared wavelength range. However, ultrafast nonlinear photonic applications relying on the ultrafast…