Related papers: Two-dimensional pentagonal material Penta-PdPSe: A…

We conducted density functional theory (DFT) and molecular dynamics simulations to explore the mechanical/failure, thermal conductivity and stability, electronic and optical properties of three N-graphdiyne nanomembranes. Our DFT results of…

Recently, atomically thin PdSe$_2$ semiconductors with rare pentagonal Se-Pd-Se monolayers were synthesized and were also found to possess superior properties such as ultrahigh air stability, and high carrier mobility, thus offering a new…

In this paper we present a theoretical study of the third-order nonlinear optical properties of poly(diphenyl)polyacetylene (PDPA) pertaining to the third-harmonic-generation (THG) process. We study the aforesaid process in PDPA's using…

Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…

Ferromagnetic films with perpendicular magnetic anisotropy are of interest in spintronics and superconducting spintronics. Perpendicular magnetic anisotropy can be achieved in thin ferromagnetic multilayer structures, when the anisotropy is…

The plasma panel sensor (PPS) is an inherently digital, high gain, novel variant of micropattern gas detectors inspired by many operational and fabrication principles common to plasma display panels (PDPs). The PPS is comprised of a dense…

First-principles density functional theory (DFT) is employed to evaluate the structural, electronic, optical, thermoelectric, and electrocatalytic properties of monolayer CrSi2N4. Its symmetric N-Si-N-Cr-N-Si-N septuple-layer structure…

Two-dimensional (2D) platinum diselenide (PtSe$_2$) has received significant attention for 2D transistor applications due to its high mobility. Here, using molecular beam epitaxy, we investigate the growth of 2D PtSe$_2$ on highly oriented…

The discovery of scintillation in the blue regime from polyethylene naphthalate (PEN), a commonly used high-performance industrial polyester plastic, has sparked considerable interest from the physics community as a new type of plastic…

PbSe is a narrow bandgap IV-VI compound semiconductor with application in mid-wave infrared optoelectronics, thermoelectrics, and quantum devices. Alkaline earth or rare earth elements such as Sr and Eu can substitute Pb to widen the…

In a very recent accomplishment, the two-dimensional form of Biphenylene network (BPN) has been successfully fabricated [Fan et al., Science, 372, 852-856 (2021)]. Motivated by this exciting experimental result on 2D layered BPN structure,…

The hyperbolic dispersion relation of phonon-polaritons (PhPol) provides high-momentum states, highly directional propagation, subdiffractional confinement, large optical density of states, and enhanced light-matter interactions. In this…

Optical metasurfaces have great potential to form the platform for manipulation of surface waves. A plethora of advanced surface-wave phenomena utilizing negative refraction, self-collimation and channeling of 2D waves can be realized…

Natural hyperbolic two-dimensional systems are a fascinating class of materials that could open alternative pathways to the manipulation of plasmon propagation and light-matter interactions. Here, we present a comprehensive study of the…

Black phosphorus (BP) exhibits highly anisotropic properties and dynamical behavior that are unique even among two-dimensional and van der Waals (vdW) layered materials. Here, we show that an interlayer lattice contraction and concerted,…

By using ab inito calculations within Density Functional Theory, we have explored the possible structures and various properties of porous AlN monolayer materials. Two kinds of porous AlN monolayer are identified, and the phonon dispersion…

Based on density functional theory (DFT), we performed first-principle studies on the electronic structure, magnetic state and optical properties of two-dimensional (2D) transition-metal phosphorous trichalcogenide MnPX$_3$ (X=S and Se).…

Black phosphorus (BP) as a promising two-dimensional material with extraordinary optical properties constitutes an excellent building block in multilayer hyperbolic metamaterials. In this work, we design a multilayer structure composed of…

Low-dimensional media have exhibited optical anisotropy that is unachievable in traditional 3D media due to the asymmetry of their strong, in-plane covalent bonds and weak out-of-plane van der Waals interactions. As a result, 2D media are…

Phosphorene, an elemental 2D material, which is the monolayer of black phosphorus, has been mechanically exfoliated recently. In its bulk form, black phosphorus shows high carrier mobility (~10000 cm2/Vs) and a ~0.3 eV direct bandgap.…