Effect of substitutional and vacancy defects on the electrical and mechanical properties of 2D-hexagonal boron nitride
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-020-04452-y
Abstract: Defects in the nanoscale are common in the 2D materials irrespective of the fabricated method. Material performance gets significantly affected due to the presence of defects in 2D materials. In the present study, electronic and… read more here.
Keywords: properties hexagonal; hexagonal boron; vacancy defects; mechanical properties ... See more keywords
Formation of defects during fullerene bombardment and repair of vacancy defects in graphene
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Materials Science"
DOI: 10.1007/s10853-019-03938-2
Abstract: The use of high-energy ions or clusters to bombard graphene is emerging as a new method for the theoretical study of graphene properties. In this study, using molecular dynamics simulations and empirical potentials, the behaviors… read more here.
Keywords: vacancy; repair vacancy; defects graphene; vacancy defects ... See more keywords
First-Principles Calculations of Magnetic Properties and Faraday Rotation of Cr-Doped ZnSe with Vacancy Defects
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Superconductivity and Novel Magnetism"
DOI: 10.1007/s10948-020-05760-3
Abstract: Using KKR-CPA method within the spin-polarized density functional theory (DFT) with the local density approximation (LDA), we have performed our calculations on ZnSe compound, doped with chromium atoms, for different concentrations. This is to study… read more here.
Keywords: properties faraday; vacancy; magnetic properties; vacancy defects ... See more keywords
Dimer-vacancy defects on Si(1 0 0): The role of nickel impurity
Sign Up to like & getrecommendations! Published in 2020 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2019.144647
Abstract: Abstract Using scanning tunneling microscopy, x-ray photoelectron spectroscopy, and low-energy electron diffraction, we have studied clean and Ni-containing Si(1 0 0) surfaces and shown that the Ni contamination can easily appear at the Si(1 0 0) during its annealing… read more here.
Keywords: vacancy defects; defects role; impurity; dimer vacancy ... See more keywords
The effects of strain and vacancy defects on the electronic structure of Cr2O3
Sign Up to like & getrecommendations! Published in 2018 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.12.012
Abstract: Abstract In this study, density functional theory calculations have been carried out to investigate the electronic structure of Cr2O3 after applying strain and doping vacancy defects. Results indicate that the tensile strain will decrease the… read more here.
Keywords: gap; electronic structure; vacancy; vacancy defects ... See more keywords
Molecular dynamics simulation of silicon vacancy defects in silicon carbide by hydrogen ion implantation and subsequent annealing
Sign Up to like & getrecommendations! Published in 2021 at "Diamond and Related Materials"
DOI: 10.1016/j.diamond.2021.108595
Abstract: Abstract Silicon vacancy defects in 4H-SiC are promising candidates for quantum technology. However, the fabrication of controlled atomistic defects in 4H-SiC is still a challenge. In this work, we used molecular dynamics (MD) simulations to… read more here.
Keywords: vacancy defects; implantation; silicon vacancy; hydrogen ... See more keywords
Oxygen vacancy defects modulated electrocatalytic activity of iron-nickel layered double hydroxide on Ni foam as highly active electrodes for oxygen evolution reaction
Sign Up to like & getrecommendations! Published in 2020 at "Electrochimica Acta"
DOI: 10.1016/j.electacta.2019.135395
Abstract: Abstract It has been known that oxygen vacancy defects on the surface of electrocatalysts are beneficial for oxygen evolution reaction (OER), but the promotion effect for OER is still unclear and sometimes controversial. Here, we… read more here.
Keywords: oxygen; vacancy; electrocatalytic activity; feni ldh ... See more keywords
Improving desorption temperature and kinetic properties in MgH2 by vacancy defects: DFT study
Sign Up to like & getrecommendations! Published in 2020 at "International Journal of Hydrogen Energy"
DOI: 10.1016/j.ijhydene.2020.02.024
Abstract: Abstract The aim of this work is the improvement of the desorption temperature and kinetic properties in MgH 2 by magnesium vacancy defects V Mg . We use the Korringa – Kohn - Rostoker (KKR)… read more here.
Keywords: desorption temperature; temperature; vacancy defects; temperature kinetic ... See more keywords
Effect of vacancy defects on photoelectric properties of K2CsSb photocathode
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DOI: 10.1016/j.ijleo.2021.166555
Abstract: Abstract A variety of different vacancy defect compounds may be formed during the preparation of the K2CsSb photocathode. To better understand the action mechanism of vacancy defects, the influence of Cs vacancy, K vacancy, Sb… read more here.
Keywords: k2cssb photocathode; vacancy vacancy; defects photoelectric; vacancy defects ... See more keywords
The effect of vacancy-defects on the magnetic properties of Ising fullerene-like nano-structures: A Monte Carlo study
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Magnetism and Magnetic Materials"
DOI: 10.1016/j.jmmm.2020.166573
Abstract: Abstract Motivated by the recent investigations on the fullerene nanostructures, we study the critical behavior of the ferromagnetic classical Ising model on fullerene-like systems in the absence of any magnetic field by the Monte Carlo… read more here.
Keywords: critical temperature; reduced critical; monte carlo; magnetic properties ... See more keywords
The effect of vacancy defects on the adsorption of methane on calcite 104 surface
Sign Up to like & getrecommendations! Published in 2021 at "Journal of materials research and technology"
DOI: 10.1016/j.jmrt.2021.08.091
Abstract: Abstract Density functional theory calculations are used to study the effect of vacancy defects (ionic Ca and charge neutral CO3) on the adsorption properties of CH4 molecule on different calcite surfaces. Both types of vacancy… read more here.
Keywords: surface; adsorption; vacancy defects; vacancy ... See more keywords