Understanding the spin-dependent electronic properties of symmetrically far-edge doped zigzag graphene nanoribbon from a first principles study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F17%3A00480862" target="_blank" >RIV/61388963:_____/17:00480862 - isvavai.cz</a>
Alternative codes found
RIV/61989592:15310/17:73584584
Result on the web
<a href="http://pubs.rsc.org/en/content/articlehtml/2017/ra/c7ra09889h" target="_blank" >http://pubs.rsc.org/en/content/articlehtml/2017/ra/c7ra09889h</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c7ra09889h" target="_blank" >10.1039/c7ra09889h</a>

Result language
angličtina
Original language name
Understanding the spin-dependent electronic properties of symmetrically far-edge doped zigzag graphene nanoribbon from a first principles study
Original language description
We have systematically elucidated the electronic and spin dependent behavior of far-edge doped zigzag graphene nanoribbons from a DFT based first principles study. The relative changes in the electronic environment due to an increment in the impurity concentration as well as the size of the hexagonal carbon network have been thoroughly assayed. Although the substitutional doping is most favorable at the edges of the nanoribbons, our DFT simulations envision that far-edge doping also induced some tunable spin-dependent properties in the zigzag graphene nanoribbons. The total magnetic moment of the systems seems to have some sequential dependencies on the doping concentration along with the relative growth in the crystal lattice. It is observed that the impurity (boron or nitrogen) doping at the far-edge sites can break the electronic degeneracy in the up and down spin channels. Interestingly, in both cases spin-up electrons are found to be metallic or semi-metallic and the spin-down electrons demonstrate an insulating nature.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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