Tailoring Electronic and Magnetic Properties of Graphene by Phosphorus Doping

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F20%3A73603994" target="_blank" >RIV/61989592:15310/20:73603994 - isvavai.cz</a>

Výsledek na webu

<a href="https://pubs.acs.org/doi/full/10.1021/acsami.0c07564" target="_blank" >https://pubs.acs.org/doi/full/10.1021/acsami.0c07564</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acsami.0c07564" target="_blank" >10.1021/acsami.0c07564</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Tailoring Electronic and Magnetic Properties of Graphene by Phosphorus Doping

Popis výsledku v původním jazyce

The electronic and magnetic properties of graphene can be modulated by doping it with other elements, especially those with a different number of valence electrons. In this article, we first provide a three-dimensional reconstruction of the atomic structure of a phosphorus substitution in graphene using aberration-corrected scanning transmission electron microscopy. Turning then to theoretical calculations based on the density functional theory (DFT), we show that doping phosphorus in various bonding configurations can induce magnetism in graphene. Our simulations reveal that the electronic and magnetic properties of P-doped (Gr-P) and/or phosphono-functionalized graphene (Gr-PO3H2) can be controlled by both the phosphorus concentration and configurations, ultimately leading to ferromagnetic (FM) and/or antiferromagnetic (AFM) features with the transition temperature up to room temperature. We also calculate core-level binding energies of variously bonded P to facilitate X-ray photoelectron spectroscopy-based identification of its chemical form present in P-doped graphene-based structures. These results may enable the design of graphene-based organic magnets with tailored properties for future magnetic or spintronic applications.

Název v anglickém jazyce

Tailoring Electronic and Magnetic Properties of Graphene by Phosphorus Doping

Popis výsledku anglicky

The electronic and magnetic properties of graphene can be modulated by doping it with other elements, especially those with a different number of valence electrons. In this article, we first provide a three-dimensional reconstruction of the atomic structure of a phosphorus substitution in graphene using aberration-corrected scanning transmission electron microscopy. Turning then to theoretical calculations based on the density functional theory (DFT), we show that doping phosphorus in various bonding configurations can induce magnetism in graphene. Our simulations reveal that the electronic and magnetic properties of P-doped (Gr-P) and/or phosphono-functionalized graphene (Gr-PO3H2) can be controlled by both the phosphorus concentration and configurations, ultimately leading to ferromagnetic (FM) and/or antiferromagnetic (AFM) features with the transition temperature up to room temperature. We also calculate core-level binding energies of variously bonded P to facilitate X-ray photoelectron spectroscopy-based identification of its chemical form present in P-doped graphene-based structures. These results may enable the design of graphene-based organic magnets with tailored properties for future magnetic or spintronic applications.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/EF16_019%2F0000754" target="_blank" >EF16_019/0000754: Nanotechnologie pro budoucnost</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

ACS Applied Materials &amp; Interfaces

ISSN

1944-8244

e-ISSN

—

Svazek periodika

12

Číslo periodika v rámci svazku

30

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

34074-34085

Kód UT WoS článku

000557854700065

EID výsledku v databázi Scopus

2-s2.0-85089711079