Related papers: First-principles study on physical properties of a…
First-principles density functional theory based calculations have been performed to investigate the strain-induced modifications in the electronic and vibrational properties of monolayer (ML) ZnO. Wide range of in-plane tensile and…
We present ab initio calculations which show that the direct-band-gap, effective masses and Fermi velocities of charge carriers in ZnO monolayer (ML-ZnO) in graphene-like honeycomb structure are all tunable by application of in-plane…
Phonon dispersion is widely used to elucidate the vibrational properties of materials. As an emerging technique, momentum-resolved vibrational spectroscopy in scanning transmission electron microscopy (STEM) offers an unparalleled approach…
We report on strong coupling of the charge carrier plasmon $\omega_{PL}$ in graphene with the surface optical phonon $\omega_{SO}$ of the underlying SiC(0001) substrate with low electron concentration ($n=1.2\times 10^{15}$ $cm^{-3}$) in…
This article reports the study of SnO by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). We have calculated the structural, elastic, electronic and optical of SnO under high…
We observe mechanical effects of an exfoliated graphene monolayer deposited on a quartz crystal substrate designed to operate as an extremely low-loss bulk-acoustic-wave cavity at liquid-helium temperature.This is achieved by sensing…
We present density functional theory calculations of the phonon-limited mobility in n-type monolayer graphene, silicene and MoS$_2$. The material properties, including the electron-phonon interaction, are calculated from first-principles.…
The properties of pristine, free-standing graphene monolayers prepared by mechanical exfoliation of graphite are investigated. The graphene monolayers, suspended over open trenches, are examined by means of spatially resolved Raman…
The ideal strength of monolayer materials possessing semimetallic, semiconducting, and insulating ground states is computed using density functional theory. Here we show that, as in graphene, a soft mode occurs at the K-point in BN,…
We report the observation of layer breathing mode (LBM) vibrations in few-layer graphene (FLG) samples of thickness from 2 to 6 layers, exhibiting both Bernal (AB) and rhombohedral (ABC) stacking order. The LBM vibrations are identified…
In neutral graphene, two prominent cusps known as Kohn anomalies are found in the phonon dispersion of the highest optical phonon at $q=\Gamma$ (LO branch) and $q=K$ (TO branch), reflecting a significant electron-phonon coupling to undoped…
Three-dimensional pentamode metamaterials are artificial solids that approximately behave like liquids, which have vanishing shear modulus. Pentamodes have recently become experimental reality. Here, we calculate their phonon band…
The structural and electronic properties of a single pentacene molecule and a pentacene molecular crystal, an organic semiconductor, are examined by a first-principles method based on the generalized gradient approximation of density…
The structural, electronic, and dielectric (optical) properties of graphene-like 2D MgO monolayer have been explored through first-principles calculations under bi-axial tensile and compressive mechanical strain within a range of -10% to…
We demonstrate that single-layer graphene in the presence of a metal gate displays a gapless collective (plasmon) mode that has a linear dispersion at long wavelengths. We calculate exactly the acoustic-plasmon group velocity at the level…
Taking into account the constraints imposed by the lattice symmetry, we calculate the phonon dispersion for graphene with interactions between the first, second, and third nearest neighbors in the framework of the Born--von Karman model.…
The phonon dispersions of monolayer and few-layer graphene (AB bilayer, ABA and ABC trilayers) are investigated using the density-functional perturbation theory (DFPT). Compared with the monolayer, the optical phonon $E_{2g}$ mode at…
In the present work, first-principles calculations based on the density functional theory (DFT), GW approximation and Bethe-Salpeter equation (BSE) are performed to study the electronic and optical properties of penta-graphene (PG)…
The recently found material graphene is a truly two-dimensional crystal and exhibits, in addition, an extreme mechanical strength. This in combination with the high electron mobility favours graphene for electromechanical investigations…
Recently a stable monolayer of antimony in buckled honeycomb structure called antimonene was successfully grown on 3D topological insulator Bi$_2$Te$_3$ and Sb$_2$Te$_3$, which displays semiconducting properties. By first principle…