Related papers: Phosphorene Oxide: Stability and electronic proper…
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…
Polystyrene-based phosphorene nanocomposites were prepared by a solvent blending procedure allowing the embedding of black phosphorus (BP) nanoflakes in the polymer matrix. Raman spectroscopy, X Ray Diffraction and TEM microscopy were…
Ubiquitous graphene is a stricly 2D material representing an ideal adsorbing platform due to its large specific surface area as well as its mechanical strength and resistance to both thermal and chemical stresses. However, graphene as a…
By performing firt-principles electronic calculations we propose new a phase of group-V allotropes of antimonene, arsenene and phosphorene in the pentaoctite structure. By calculating the phonon spectra, we show that all these phases are…
Black phosphorus exhibits a layered structure similar to graphene, allowing mechanical exfoliation of ultrathin single crystals. Here we demonstrate few-layer black phosphorus field effect devices on Si/SiO$_2$ and measure charge carrier…
The application of strain to 2D materials allows manipulating the electronic, magnetic, and thermoelectric properties. These physical properties are sensitive to slight variations induced by tensile and compressive strain and to the…
We report on the optoelectronic properties of GaN$(0001)$ and $(1\bar{1}00)$ surfaces after their functionalization with phosphonic acid derivatives. To analyze the possible correlation between the acid's electronegativity and the GaN…
The electronic structure and functionality of 2D materials is highly sensitive to structural morphology, opening the possibility for manipulating material properties, but also making predictable and reproducible functionality challenging.…
The prospects of phosphorene as an anode material for high performance Li-ion battery was systematically investigated from the first principle calculations and experimental measurements. The diffusion energy barriers of a Li atom moving…
Searching for materials with single atom-thin as well as planar structure, like graphene and borophene, is one of the most attractive themes in two dimensional materials. Herein, using density functional theory calculations, we have…
The structural and electronic properties of oxidized graphene are investigated on the basis of the genetic algorithm and density functional theory calculations. We find two new low energy semiconducting phases of the fully oxidized graphene…
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),…
Carbon-based materials have attracted great attention due to their exceptional structural diversity and wide-ranging applications. Recently, a new two-dimensional carbon allotrope, named pentagraphene (PG), was proposed. In this study, we…
Adsorption is one important way applied to water decontamination, where carbon is commonly used as highly effective absorbent. Carbon of different morphologies and structures normally demonstrate distinct capabilities to adsorption-typed…
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,…
Metal-organic frameworks (MOFs) are an important class of materials that present intriguing opportunities in the fields of sensing, gas storage, catalysis, and optoelectronics. Very recently, two-dimensional (2D) MOFs have been proposed as…
Owing to its outstanding electronic properties, black phosphorus (BP) is considered as a promising material for next-generation optoelectronic devices. In this work, devices based on BP/MXene (Zrn+1CnT2, T = O, F, OH, n = 1, 2) van der…
We propose here a two-dimensional material based on a single layer of violet or Hittorf's phosphorus. Using first-principles density functional theory, we find it to be energetically very stable, comparable to other previously proposed…
Electronic and structural properties of a 3D carbon allotrope made of Hopf-linked graphenes, which we call a Hopfene - a type of topological crystal, are examined by semi-empirical molecular-orbital and density-functional-theoretical…
The rapid technological progress in the 21st century demands new multi-functional materials applicable to a wide variety of industries. Two-dimensional (2D) materials are predicted to have a revolutionary impact on the cost, size, weight,…