Related papers: Realized Stable BP-N at Ambient Pressure by Phosph…
The unique optoelectronic properties of black phosphorus (BP) have triggered great interest in its applications in areas not fulfilled by other layered materials (LMs). However, its poor stability (fast degradation, i.e. <<1 h for…
The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principles calculations with structure searching to predict a new…
Cubic gauche polynitrogen (cg-N) is an attractive high-energy density material. However, high-pressure synthesized cg-N will decompose at low-pressure and cannot exist at ambient conditions. Here, the stabilities of cg-N surfaces with and…
The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several…
Studies of polynitrogen phases are of great interest for fundamental science and for the design of novel high energy density materials. Laser heating of pure nitrogen at 140 GPa in a diamond anvil cell led to the synthesis of a polymeric…
Since its discovery, the environmental instability of exfoliated black phosphorus (2D bP) has emerged as a challenge that hampers its wide application in chemistry, physics, and materials science. Many studies have been carried out to…
Black phosphorus (bP) has been recently investigated for next generation nanoelectronic multifunctional devices. However, the intrinsic instability of exfoliated bP (the bP nanoflakes) towards both moisture and air has so far overshadowed…
Black phosphorus (BP) has recently attracted significant interest due to its unique electronic and optical properties. Doping is an effective strategy to tune a material's electronic structures, however, the direct and controllable growth…
Nitrogen oxides are textbook class of molecular compounds, with extensive industrial applications. Nitrogen and oxygen are also among the most abundant elements in the universe. We explore the N-O system at 0 K and up to 500 GPa though ab…
First-principles molecular dynamics (FPMD) simulations are performed on 6 and 12% Na in dense liquid N. A detailed description of structural and electronic properties leading to an understanding of the effect of Na-doping on the…
We study the environmental instability of mechanically exfoliated few-layer black phosphorus (BP). From continuous measurements of flake topography over several days, we observe an increase of over 200% in volume due to the condensation of…
Black phosphorous (BP) is one of the most interesting layered materials, bearing promising potential for emerging electronic and optoelectronic device technologies. The crystalline structure of BP displays in-plane anisotropy in addition to…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
Two-dimensional (2D) materials, such as graphene and transition metal dichalcogenides have attracted great attention because of the rich physics and potential applications in next-generation nano-sized electronic devices. Recently,…
We report on the mechanical properties of few-layer black phosphorus (BP) nanosheets, in high vacuum and as a function of time of exposure to atmospheric conditions [1]. BP flakes with thicknesses ranging from 4 to 30 nm suspended over…
Similar to the carbon nanotube fabricated from graphene sheet, a black phosphorus nanotube (BPNT) also can theoretically be produced by curling the rectangular single-layer black phosphorus (SLBP). In present study, the effect of thermal…
Simple cubic (sc) black phosphorus (denoted BP), stable at P>10GPa, seems an ordinary metal. It has electron-phonon-driven superconductivity with Tc 5-10 K. The A17 phase, stable at atmospheric pressure, has a narrow gap, becomes…
Black phosphorus is not stable when it is exposed to air. When covered or terminated by single layer carbon atoms, such as graphene carbon nanotube, it is more strongly protected in the rapid degradation than the bare black phosphorus.…
In this paper we have systematically studied the electronic instability of pressured black phosphorous (BP) under strong magnetic field. We first present an effective model Hamiltonian for pressured BP near the Lifshitz point. We show that…
Nitrogen doping of the carbon is an important method to improve the performance and durability of catalysts for proton exchange membrane fuel cells by platinum-nitrogen and carbon-nitrogen bonds. This study shows that p-phenyl groups and…