Related papers: {\delta}-phosphorene: a two dimensional material w…

We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use density-functional perturbation theory in the appropriate bidimensional setup with open-boundary…

Most recently, a brand new phosphorus allotrope called green phosphorus has been predicted, which has a direct band gap up to 2.4 eV, and its single-layer form termed green phosphorene shows high stability. Here the mechanical properties…

The problem of obtaining anisotropic auxetic composite laminates, i.e. having a negative Poisson's ratio for at least some directions, is examined in this paper. In particular, the possibility of obtaining auxeticity stacking…

Using density functional tight-binding method, we studied the effect of grain boundaries on the mechanical properties and failure behavior of phosphorene. We found that the large angle tilt boundaries with a higher density of (5|7) defect…

Recent advances in nanoscale fabrication enable atomic-scale manipulation of two-dimensional (2D) materials by introducing engineered pores and perforations. This provides new opportunities to tailor functional properties of 2D materials…

We have introduced the auxetic effect in MBP-analog Sb for the first time, and achieve NPR modulations on monolayer As and Sb via first-principles calculation. Comparing with As, the monolayer Sb is phonon unstable. By applying an uniaxial…

Since the discovery of graphene, two-dimensional (2D) materials have paved a new routine for designing high-performance nanoelectronic devices. To facilitate the device applications, there are three key requirements for a material: sizeable…

A material exhibiting a negative Poisson's ratio is always one of the leading topics in materials science, which is due to the potential applications in those special areas such as defence and medicine. In this letter, we demonstrate a new…

Phosphorene has emerged as an atomically-thin platform for optoelectronics and nanophotonics due to its excellent nonlinear optical properties and the possibility of actively tuning light-matter interactions through electrical doping. While…

Based on density functional simulations combined with the Landauer transport theory, the mechanical strain impacts on the chemical bonds of phosphorene and their effects on the electronic properties are studied. Moreover, the effect of the…

Phosphorene is a bidimensional material that has properties useful for semiconductor devices. In this work we studied the electronic and optical properties of this material using the $GW$ approximation and the Bethe-Salpeter equation (BSE)…

Transition metal carbides include a wide variety of materials with attractive properties that are suitable for numerous and diverse applications. Most recent experimental advance could provide a path toward successful synthesis of…

Phosphorene, the 2D material derived from black phosphorus, has recently attracted a lot of interest for its properties, suitable for applications in material science. In particular, the physical features and the prominent chemical…

Phosphorene is emerging as a promising 2D semiconducting material with a direct band gap and high carrier mobility. In this paper, we examine the role of the extrinsic point defects including surface adatoms in modifying the electronic…

This paper focuses on the conditions for obtaining auxetic, i.e. with a negative Poisson's ratio, composite laminates made of specially orthotropic layers. In particular, the layers considered are of three types: R1-orthotropic, i.e.…

Silicon-based two-dimensional (2D) materials, including well-known silicene, have garnered considerable attention due to their potential in advanced electronic and optoelectronic applications. Here, we introduce a novel 2D silicon variant,…

Negative Poissons ratio (NPR) is of great interest due to the novel applications in lots of fields. Films are the most commonly used form in practical applications, which involves multiple layers. However, the effect of interlayer…

Graphyne (GY) and graphdiyne (GDY) are two-dimensional one-atom-thick carbon allotropes highly considered to substitute graphene in electronic applications because of the prediction of non null band-gap. There are seven types of GY…

Two-dimensional (2D) black phosphorus (i.e., phosphorene) has become a rising star in electronics. Recently, 2D phosphorus oxides with higher stability have been synthesized. In this work, we systematically explore the structures and…

A novel computational framework for designing metamaterials with negative Poisson's ratio over a large strain range is presented in this work by combining the density-based topology optimization together with a mixed stress/deformation…