Related papers: Oxygen defects in phosphorene
Understanding and exploiting the remarkable optical and electronic properties of phosphorene require mass production methods that avoid chemical degradation. While solution-based strategies have been developed for scalable exfoliation of…
A fundamental understanding of the phonon transport mechanism is important for optimizing the efficiency of thermoelectric devices. In this study, we investigate the thermal transport properties of the oxidized form of phosphorene called…
We present a computational study on the topology, energetics and structural deformations for a large number of experimentally observed defect configurations in graphene. We find that both the number of lost hexagonal carbon rings and…
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…
We present a symmetry analysis of electronic bandstructure including spin-orbit interaction close to the insulating gap edge in monolayer black phosphorus ('phosphorene'). Expressions for energy dispersion relation and spin-dependent…
The complex admittance of metal/oxide/pentacene thin film junctions is investigated under ambient conditions. At low frequencies, a contribution attributed to proton diffusion through the oxide is seen. This diffusion is shown to be…
Natural oxidation is a common degradation mechanism of both mechanical and electronic properties for most of the new two-dimensional materials. From another perspective, controlled oxidation is an option to tune material properties,…
Oxygen molecules are found to exhibit non-negligible reactivity with graphene under strong light irradiation in the presence of water. The reaction is triggered by the laser Raman spectroscopy measurement itself, and the D band (ca. 1340…
Using hybrid density functional theory combined with a semiempirical van der Waals dispersion correction, we have investigated the structural and electronic properties of vacancies and self-interstitials in defective few-layer phosphorene.…
Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…
The optoelectronic properties induced by oxygen vacancy defects in MgO(111) monolayers have been studied using hybrid level of DFT method. HSE calculations shows significant reduction in electronic band gap of MgO monolayer as a result of…
A series of recent studies has placed the best estimates of the photospheric abundances of carbon and oxygen at log epsilon = 8.39 and 8.66, respectively. These values are ~ 40 % lower than earlier estimates. A coalition of corrections due…
The optical response of phosphorene can be gradually changed by application of moderate uniaxial compression, as the material undergoes the transition into an indirect gap semiconductor and eventually into a semimetal. Strain tunes not only…
Phosphorene, a monolayer of bulk black phosphorus, is promising for light harvest owing to its high charge mobility and tunable direct band gap covering a broad spectral range of light. Here, via atomic-scale first-principles simulations,…
Earth's inner core consists of mainly iron with a bit of light elements. Understanding of its structure and related physical properties has been elusive for both experiment and theory due to its required extremely high pressure and…
Based on extensive first principle calculations, we explore the thickness dependent effective di- electric constant and slab polarizability of few layer black phosphorene. We find that the dielectric constant in ultra-thin phosphorene is…
Systematic engineering of atomic-scale low-dimensional defects in two-dimensional nanomaterials is a promising way to modulate the electronic properties of these nanomaterials. Defects at interfaces such as grain boundaries and line defects…
Graphene epoxide, with oxygen atoms lining up on pristine graphene sheets, is investigated theoretically in this Letter. Two distinct phases: metastable clamped and unzipped structures are unveiled in consistence with experiments. In the…
We investigate stability and electronic properties of oxy- (=O) or imine- (=NH) functionalized monolayer phosphorene with either single-side or double-side functionalization based on density-functional theory calculations. Our thermodynamic…
We present a theoretical study of the impact of oxygen diffusion in oxide crystals on metal dopants ionic state and the conduction type under dynamic changes. The slow changes under thermal equilibrium are provided in a companion, Part I…