Related papers: Oxygen defects in phosphorene
Using first-principles calculations within density functional theory we demonstrate that the adsorption of single oxygen atom results in significant electron transfer from graphene to oxygen. This strongly disturbs the charge landscape of…
Searches for phosphine in Venus' atmosphere have sparked a debate. Cordiner et al. 2022 analyse spectra from the Stratospheric Observatory For Infrared Astronomy (SOFIA) and infer <0.8 ppb of PH3. We noticed that some spectral artefacts…
First-principles calculations are performed to investigate the interaction of physisorbed small molecules, including CO, H2, H2O, NH3, NO, NO2, and O2, with phosphorene, and their energetics, charge transfer, and magnetic moment are…
Phonons are produced when an excited vacancy in cuprous oxide (Cu$_2$O) relaxes. Time resolved luminescence was used to find the excited copper vacancy (acceptor) and oxygen vacancy (donor) trap levels and lifetimes. It was also used to…
We report first-principles static and dynamic calculations that clarify the microscopic mechanism of carbon annihilation due to phosphorous treatment upon oxidation of silicon carbide (SiC). We identify the most stable form of the…
We evaluate the rate of energy loss of a plasmon in a disorder-free carbon nanotube. The plasmon decays into neutral bosonic excitations of the electron liquid. The process is mediated either by phonon-assisted backscattering of a single…
Reduced electron screening in two-dimension plays a fundamental role in determining exciton properties, which dictates optoelectronic and photonic device performances. Considering the explicit electron-hole interaction within the…
Different dopants with their specific dopant concentration can be utilized to produce ferroelectric HfO$_2$ thin films. In this work it is explored for the example of Sr in a comprehensive first-principles study. Density functional…
In materials that are exposed to thermodynamic potential gradients, i.e., gradients of chemical potentials, electrical potential, temperature, or pressure, transport processes of the mobile components occur. These transport processes and…
Recent reports on the fabrication of phosphorene, i.e., mono- or few-layer black phosphorus, have raised exciting prospects of an outstanding two-dimensional (2D) material that exhibits excellent properties for nanodevice applications. Here…
Swelling of uranium dioxide with ingrowth of defects by irradiation is not fully understood. Experimental and theoretical groups have attempted to explain this phenomenon with various complex theories. In this study, experimental lattice…
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),…
We relate the phase separation observed in many crystals with pronounced electron correlations to the regions of negative electron compressibility. They were found in several models describing strong electron correlations. At low…
The one dimensional model for the dynamic of hydrogen in lithium niobate is explained by adopting Morse potential. The diffused hydrogen substitutes Lithium and it makes bonding with one oxygen atom of a facet of oxygen-triangle. The bonds…
Chemical bondings of graphene oxides with oxygen concentration from 1\% to 50\% are investigated using first-principle calculations. Energy gaps are mainly determined by the competition of orbital hybridizations in C-C, O-O, and C-O bonds.…
Phosphorene and its components are highly reactive to oxygen when exposed to ambient conditions due to the presence of lone pairs of electrons on phosphorus atoms. Functionalization serves as a solution to prevent the chemical degradation…
Ultrafast laser excitation of a metal causes correlated, highly nonequilibrium dynamics of electronic and ionic degrees of freedom, which are however only poorly captured by the widely-used two-temperature model. Here we develop an…
The oxygen dissociation and the oxidized structure on the pristine C3N monolayer in exposure to air are the inevitably critical issues for the C3N engineering and surface functionalization yet have not been revealed in detail. Using the…
ReaxFF provides a method to model reactive chemical systems in large-scale molecular dynamics simulations. Here, we developed ReaxFF parameters for phosphorus and hydrogen to give a good description of the chemical and mechanical properties…
Based on density functional calculations, optimized structures of graphite oxide are found for various coverage by oxygen and hydroxyl groups, as well as their ratio corresponding to the minimum of total energy. The model proposed describes…