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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61388963:_____/18:00489928

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

RSC Advances

ISSN

2046-2069

e-ISSN

—

Svazek periodika

8

Číslo periodika v rámci svazku

20

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

10964-10974

Kód UT WoS článku

000429534200029

EID výsledku v databázi Scopus

2-s2.0-85044225896