2014 In the present article we have studied the formation and migration of oxygen defects in CoO using classical simulations. The charge localization in the oxygen vacancy has shown that the electrons are on cobalt sites. Molecular interstitial formation has been investigated. In agreement with Dieckmann’s results, we have found that the migration energy of the vacancy is independent of the cha...

The thermal properties of vanadium pentoxide (V2O5) thin films have been studied by X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS). XPS and UPS data demonstrate that V2O5 thin films are gradually reduced by annealing in the ultrahigh vacuum chamber at temperatures up to 400 8C due to the formation of oxygen vacancy. The oxygen defect in the remaining thi...

First principle calculations are employed to calculate the electronic and magnetic properties of Co doped MoS2 by considering a variety of defects including all the possible defect complexes. The results indicate that pristine MoS2 is nonmagnetic. The materials with the existence of S vacancy or Mo vacancy alone are non-magnetic either. Further calculation demonstrates that Co substitution at M...

Energetics and concentrations of hydrogen-containing point defect clusters (PDCs) in Fe-C alloys are calculated and cast into a PDC dominance diagram. Because of the strong binding effects of iron vacancies on the stability of the clusters, hydrogen accumulation requires the total hydrogen and vacancy concentrations to be comparable. As a result of the interplay between repulsive and attractive...

Both energy band and charge separation and transfer are the crucial affecting factor for a photochemical reaction. Herein, the BiOCl nanosheets without and with surface bismuth vacancy (BOC, V-BOC) are prepared by a simple hydrothermal method. It is found that the new surface defect states caused by bismuth vacancy have greatly up-shifted the valence band and efficiently enhanced the separation...

Copper iodide (CuI) thin films were grown on Si(100) substrates using a copper film iodination reaction method. It was found that γ-CuI films have a uniform and dense microstructure with (111)-orientation. Transmission spectra indicated that CuI thin films have an average transmittance of about 60% in the visible range and the optical band gap is 3.01 eV. By checking the effect of the thickness...

We report first-principles calculations which demonstrate that vacancies can combine with hydrogen impurities in bulk aluminum and play a crucial role in the embrittlement of this prototypical ductile solid. Our studies of hydrogen-induced vacancy superabundant formation and vacancy clusterization in aluminum lead to the conclusion that a large number of H atoms (up to 12) can be trapped at a s...

An analysis and improvement of the spectral properties nitrogen-vacancy defects in diamond nanostructures paves way for efficient entanglement generation necessary many quantum information applications.

The introduction of defects, such as vacancies, into InxGa1−xAs can have a dramatic impact on the physical and electronic properties of the material. Here we employ ab initio simulations of quasirandom supercells to investigate the structure of InxGa1−xAs and then examine the energy and volume changes associated with the introduction of an arsenic vacancy defect. We predict that both defect ene...