Related papers: Oxygen defects in phosphorene
The Fe-O system is fundamental to understanding the composition and properties of the Earth's core. Recent studies have suggested the possible existence of stable, iron-rich FenO compounds at around 215 GPa. Here, we performed…
The consideration of oxygen vacancies influence on the relaxors with perovskite structure was considered in the framework of Landau-Ginzburg-Devonshire phenomenological theory. The theory applicability for relaxors is based on the existence…
The method of mathematical modeling was used for the calculation of the structural, electronic, phonon, and other characteristics of various normal phases of phosphorus hydrides with stoichiometry PHk. It was shown that the di-phosphine may…
The present-day phosphorus abundance in the solar neighbourhood is determined from a sample of OB-type stars. This is in order to constrain the endpoint of the galactochemical evolution of phosphorus in the course of stellar nucleosynthesis…
Results of X-ray diffraction experiments on solid oxygen at low temperature and at pressures up to 10 GPa are presented.A careful sample preparation and annealing around 240 K allowed to obtain very good diffraction patterns in the…
Based on first principles density functional theory calculations we explored energetics of oxygen reduction reaction over pristine and nitrogen-doped graphene with different amounts of nitrogen doping. The process of oxygen reduction…
We have theoretically investigated the electronic and magnetic properties of graphene whose zigzag edges are oxidized. The alteration of these properties by adsorption of $\mathrm{H_{2}O}$ and $\mathrm{NH_3}$ molecules have been considered.…
Nonmonotonic bending-induced changes of fundamental band gaps and quasiparticle energies are observed for realistic nanoscale phosphorene nanosheets. Calculations using stochastic many-body perturbation theory (sGW) show that even slight…
As oxygen is essential for respiration and metabolism for multicellular organisms on Earth, its presence may be crucial for the development of a complex biosphere on other planets. And because life itself, through photosynthesis,…
The electronic properties of monolayer phosphorene are exotic due to its puckered structure and large intrinsic direct band gap. We derive and discuss its band structure in the presence of a perpendicular magnetic field. Further, we…
We employ molecular dynamic simulations to study the reduction process of graphene-oxide (GO) in a chemically active environment enriched with hydrogen. We examine the concentration and pressure of hydrogen gas as a function of temperature…
Molecular oxygen (O2) paired with a reducing gas is regarded as a promising biosignature pair for the atmospheric characterization of terrestrial exoplanets. In circumstances when O2 may not be detectable in a planetary atmosphere (e.g., at…
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…
Oxygen, the third most abundant element in the universe, plays a key role in the chemistry of condensed matter and biological systems. Here, we report evidence for a hitherto unexplored Auger transition in oxides, where a valence band…
Exfoliated black phosphorus has recently emerged as a new two-dimensional crystal that, due to its peculiar and anisotropic crystalline and electronic band structures, may have potentially important applications in electronics,…
Atom controlled sub-nanometer MoS$_2$ pores have been recently fabricated. Oxidative environments are of particular interest for MoS$_2$ applications in electronics, sensing and energy storage. In this work we carried out first-principles…
Preceding the current interest in layered materials for electronic applications, research in the 1960's found that black phosphorus combines high carrier mobility with a fundamental band gap. We introduce its counterpart, dubbed few-layer…
A nematic liquid crystal confined to the surface of a sphere exhibits topological defects of total charge $+2$ due to the topological constraint. In equilibrium, the nematic field forms four $+1/2$ defects, located at the corners of a…
Ultrafast electron-phonon relaxation dynamics in graphene hides many distinct phenomena, such as hot phonon generation, dynamical Kohn anomalies, and phonon decoupling, yet still remains largely unexplored. Here, we unravel intricate…
In this work we report results of step-by-step modeling of the oxidation of free-standing boron monolayers of different types. Results of the calculations demonstrate that the process of the oxidation is always exothermic and lead toward…