Sequential BN-doping induced tuning of electronic properties in zigzag-edged graphene nanoribbons: a computational approach

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F18%3A73591500" target="_blank" >RIV/61989592:15310/18:73591500 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/18:00489928
Result on the web
<a href="https://pubs.rsc.org/en/content/articlepdf/2018/ra/c8ra00386f" target="_blank" >https://pubs.rsc.org/en/content/articlepdf/2018/ra/c8ra00386f</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c8ra00386f" target="_blank" >10.1039/c8ra00386f</a>

Result language
angličtina
Original language name
Sequential BN-doping induced tuning of electronic properties in zigzag-edged graphene nanoribbons: a computational approach
Original language description
We employed first-principles methods to elaborate doping induced electronic and magnetic perturbations in one-dimensional zigzag graphene nanoribbon (ZGNR) superlattices. Consequently, the incorporation of alternate boron and nitrogen (hole-electron) centers into the hexagonal network instituted substantial modulations to electronic and magnetic properties of ZGNR. Our theoretical analysis manifested some controlled changes to electronic and magnetic properties of the ZGNR by tuning the positions (array) of impurity centers in the carbon network. Subsequent DFT based calculations also suggested that the site-specific alternate electron-hole (B/N) doping could regulate the band-gaps of the superlattices within a broad range of energy. The consequence of variation in the width of ZGNR in the electronic environment of the system was also tested. The systematic analysis of various parameters such as the structural orientations, spin-arrangements, the density of states (DOS), band structures, and local density of states envisioned a basis for the band-gap engineering in ZGNR and attributed to its feasible applications in next generation electronic device fabrication.
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
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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