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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61989592:15310/17:73584584

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

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

2017

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

7

Číslo periodika v rámci svazku

74

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

46604-46614

Kód UT WoS článku

000412451500010

EID výsledku v databázi Scopus

2-s2.0-85030850075