Related papers: Mechanical Properties and Failure Behavior of Phos…
Phosphorene is a promising two dimensional (2D) material with a direct band gap, high carrier mobility, and anisotropic electronic properties. Phosphorene-based electronic devices, however, are found to degrade upon exposure to air. In this…
Cadmium Telluride (CdTe) solar cell technology is a promising candidate to help boost green energy production. However, impurities and structural defects are major barriers to improving the solar power conversion efficiency. Grain…
Grain-boundary grooving is a general phenomenon occurring in all polycrystalline materials at the intersection between the grain-boundary and the interface or free surface. It has been studied theoretically for some time. Grain-boundary…
Phosphorene is a two-dimensional (2D) material exhibiting strong in-plane structural anisotropy. In this work, we investigate the influence of structural anisotropy on the optics, dynamics, and transport of excitons in phosphorene by…
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.…
The mechanical behaviors of monolayer black phosphorene (MBP) are explored by molecular dynamics (MD) simulations using reactive force field. It is revealed that the temperature and strain rate have significant influence on mechanical…
We present a scheme to categorize the structure of different layered phosphorene allotropes by mapping their non-planar atomic structure onto a two-color 2D triangular tiling pattern. In the buckled structure of a phosphorene monolayer, we…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
A bonded particle model is used to explore how variations in the material properties of brittle, isotropic solids affect critical behavior in fragmentation. To control material properties, a new model is proposed which includes breakable…
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…
Grain boundaries (GBs) strongly influence thermal transport in crystalline solids by disrupting lattice periodicity and scattering phonons. Due to the atomic-level disorder and structural complexity, a fundamental understanding of how…
Graphene's exceptional mechanical properties are crucial for its integration into advanced technological applications. However, real-world synthesis and functionalization processes introduce structural modifications that can compromise its…
Paramagnetic alignment of fractal suprathermally rotating grains is discussed. It is shown that if the concentration of H$_{2}$formation sites is low and resurfacing is active, fractal structure of grains enhances their alignment. Studying…
One-dimensional defects in graphene have strong influence on its physical properties, such as electrical charge transport and mechanical strength. With enhanced chemical reactivity, such defects may also allow us to selectively…
The mechanics of cohesive or cemented granular materials is complex, combining the heterogeneous responses of granular media, like force chains, with clearly defined material properties. Here, we use a discrete element model (DEM)…
We investigate the failure process of fiber bundles with structural disorder represented by the random misalignment of fibers. The strength of fibers is assumed to be constant so that misalignment is the only source of disorder, which…
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…
Dislocations govern the properties of any crystals. Yet, how dislocation of pentagonheptagon (5|7) in grain boundaries (GBs) affects the mechanical properties of two-dimensional MoS2 crystals remains poorly known. Using atomistic…
We propose a spectral viewpoint for grain boundaries that are generally quasiperiodic. To accurately capture the spectra computationally, it is crucial to adopt the projection method for quasiperiodic functions. Armed with the…
Grain boundaries affect properties of polycrystalline materials. The influence of a boundary is largely determined by its energy. Grain boundary energy is often portrayed as a function of macroscopic boundary parameters representing grain…