Related papers: Defect in Phosphorene
Point defects give rise to sharp modifications in the structures and electronic properties of two-dimensional metals, offering an atomic-level platform for fundamental studies and potential applications. In this work, we investigate…
First-principles spin-polarized calculations have been performed on passivated Boron-Nitride Nanoribbons (BNNRs) with pentagon-heptagon line-defects (PHLDs) (also called as Stone-Wales line-defects). Two kinds of PHLDs, namely, even-line…
Few- and single-layer MoS2 host substantial densities of defects. They are thought to influence the doping level, the crystal structure, and the binding of electron-hole pairs. We disentangle the concomitant spectroscopic expression of all…
Lattices with a basis can host crystallographic defects which share the same topological charge (e.g.~the Burgers vector $\vec b$ of a dislocation) but differ in their microscopic structure of the core. We demonstrate that in insulators…
We employ a combination of pseudopotential and all-electron density functional calculations, to relate the structure of defects in supercells to the isomer shifts and quadrupole splittings observed in M\"ossbauer spectroscopy experiments.…
Phosphorene, the single- or few-layer form of black phosphorus, was recently rediscovered as a twodimensional layered material holding great promise for applications in electronics and optoelectronics. Research into its fundamental…
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…
We use an atomistic approach to study the electronic properties of monolayer and bilayer black phosphorus in the vicinity of a charged defect. In particular, we combine screened defect potentials obtained from first-principles linear…
The primary factors controlling defect stability in phase-field crystal (PFC) models are examined, with illustrative examples involving several existing variations of the model. Guidelines are presented for constructing models with stable…
Deviations from the perfect atomic arrangements in crystals play an important role in affecting their properties. Similarly, diffusion of such deviations is behind many microstructural changes in solids. However, observation of point defect…
The atomically precise placement of dopants in semiconductors using scanning tunneling microscopes has been used to create planar dopant-based devices, enabling the exploration of novel classical or quantum computing concepts, which often…
Void-defect is a possible origin of ferromagnetic feature on pure carbon materials. In our previous paper, void-defect on graphene-nanoribbon show highly polarized spin configuration. In this paper, we studied cases for graphene molecules…
Intralayer deformation in van der Waals (vdW) heterostructures is generally assumed to be negligible due to the weak nature of the interactions between the layers, especially when the interfaces are found incoherent. In the present work,…
Phosphorene, a puckered two-dimensional allotrope of phosphorus, has sparked considerable interest in recent years due to its potential especially for optoelectronic applications with its layer-number-dependant direct band gap and strongly…
Solid-state point defects are attracting increasing attention in the field of quantum information science, because their localized states can act as a spin-photon interface in devices that store and transfer quantum information, which have…
A broad variety of defects has been observed in two-dimensional materials. Many of these defects can be created by top-down methods such as electron irradiation or chemical etching, while a few of them are created along bottom-up processes,…
Theoretical calculations, based on hybrid exchange density functional theory, are used to show that in graphene a periodic array of defects generates a ferromagnetic ground state at room temperature for unexpectedly large defect…
A model is proposed to study the electronic structure of slightly curved graphene sheets with an arbitrary number of pentagon-heptagon pairs and Stone-Wales defects based on a cosmological analogy. The disorder induced by curvature produces…
Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are…
The shortcomings of mono-component systems, e.g., the gapless nature of graphene, the lack of air-stability in phosphorene, etc. have drawn great attention toward stacked materials expected to show interesting electronic and optical…