相关论文: Defect in Phosphorene

Using detailed first-principles calculations, we investigate the hopping rate of vacancies in phosphorene, an emerging elemental 2D material besides graphene. Our work predicts that a direct observation of these mono-vacancies (MVs),…

The cores of edge dislocations, edge dislocation dipoles and edge dislocation loops in planar graphene have been studied by means of periodized discrete elasticity models. To build these models, we have found a way to discretize linear…

Discrete fundamental and dipole solitons are constructed, in an exact analytical form, in an array of linear waveguides with an embedded $\mathcal{PT}$-symmetric dimer, which is composed of two nonlinear waveguides carrying equal gain and…

We study by means of first-principles pseudopotential method the coordination defects in a-Si and a-Si:H, also in their formation and their evolution upon hydrogen interaction. An accurate analysis of the valence charge distribution and of…

The existence and stability of defect solitons supported by parity-time (PT) symmetric superlattices with nonlocal nonlinearity are investigated. In the semi-infinite gap, in-phase solitons are found to exist stably for positive or zero…

Monolayer black and blue phosphorenes possess electronic and optical properties that result in unique features when the two materials are stacked. We devise a low-strain van-der-Waals double layer and investigate its properties with ab…

Phosphorene, a two-dimensional (2D) monolayer of black phosphorus, has attracted considerable theoretical interest, although the experimental realization of monolayer, bilayer, and few-layer flakes has been a significant challenge. Here we…

In this work the effects of defects in the superconducting phases of the twisted bilayer graphene (TBG) are investigated. A will-accepted low energy effective model and a non-magnetic impurity potential to mimic defects are employed.…

Many cell types spontaneously order like nematic liquid crystals, and, as such, they form topological defects. While defects with topological charge $\pm$1/2 are common in cell monolayers, the defects with charge $\pm$1, relevant in the…

We apply the recently introduced aperiodic defect model (ADM) to a negatively charged monovacancy in a phosphorene monolayer. In contrast to conventional supercell approaches, the ADM treats a single defect embedded in the true…

The low formation energy of atomic vacancies in black phosphorus allows it to serve as an ideal prototypical system for exploring the dynamics of interlayer interstitial-vacancy (I-V) pairs (i.e. Frenkel defects) which account for Wigner…

Electron- and hole-doped La$_2$CoMnO$_6$(LCMO) are investigated using first principles DFT calculations. Hole and electron doping are achieved respectively by introducing Sr$^{2+}$ at La$^{3+}$ sites and by inducing O-site vacancies in…

Two-dimensional (2D) halide perovskites are emerging as promising candidates for nano-electronics and optoelectronics. To realize their full potential, it is important to understand the role of those defects that can strongly impact…

Ab-initio calculations have been performed to study the geometry and electronic structure of boron (B) and nitrogen (N) doped graphene sheet. The effect of doping has been investigated by varying the concentrations of dopants from 2 % (one…

The morphology of defects formed in collision cascades is an essential aspect of the subsequent evolution of the microstructure. The morphological composition of a defect decides its stability, interaction, and migration properties. We…

The monolayer of black phosphorous, or phosphorene, has recently emerged as a new 2D semiconductor with intriguing highly anisotropic transport properties. Existing calculations of its intrinsic phonon-limited electronic transport…

Point defects in the binary group-IV monochalcogenide monolayers of SnS, SnSe, GeS, GeSe are investigated using density-functional-theory calculations. Several stable configurations are found for oxygen defects, however we give evidence…

The presence of defects in the narrow-gap semiconductors GaSb and InSb affects their dopability and hence applicability for a range of optoelectronic applications. Here, we report hybrid density functional theory based calculations of the…

We present a computational study on the impact of line defects on the electronic properties of monolayer MoS2. Four different kinds of line defects with Mo and S as the bridging atoms, consistent with recent theoretical and experimental…

Point defects, often formed during the growth of Janus MoSSe, act as built-in scatterers and affect carrier transport in electronic devices based on Janus MoSSe. In this study, we employ first-principles calculations to investigate the…