DFTB investigations of the electronic and magnetic properties of fluorographene with vacancies and with adsorbed chemical groups

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F22%3AA2302CEN" target="_blank" >RIV/61988987:17310/22:A2302CEN - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1039/D1CP00995H" target="_blank" >http://dx.doi.org/10.1039/D1CP00995H</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/D1CP00995H" target="_blank" >10.1039/D1CP00995H</a>

Result language

angličtina

Original language name

DFTB investigations of the electronic and magnetic properties of fluorographene with vacancies and with adsorbed chemical groups

Original language description

The electronic and magnetic properties of fluorographene (CF) in presence of F-vacancies defects and/or chemical groups (-OH, -CN, and -NH2) were computationally investigated within the framework of the Density Functional Tight-binding method (DFTB). The current method parameterization allowed us to perform accurate electronic structure calculations (at the level of ab initio many-body methods in CF particular case) for hundreds of atoms in the computational cell. We show that the F-vacancy and/or chemical groups influence the magnetic structure, which depends on the number of defects and their distribution between the two sides of the graphene plane. Interestingly, we pointed out a possibility of imprinting local magnetism not only by F-vacancy and -OH combinations, but also using F-vacancy and -CN or -NH2 groups. In such structures, the magnetic ordering and the total magnetic moments depend on their adsorption sites and their presence in the same or on the opposite sides. We devote particular attention to the interacting chemical group with F-vacancies. The interaction between the adsorbed chemical group and the unpaired spins associated with F-vacancies in CF gives rise to interesting magnetic structures. Antiferromagnetic (AFM) and ferromagnetic (FM) configurations were obtained depending on the adsorbed chemical group. Therefore, the adsorption of a chemical group can be used to systematically tune the phases from FM and AFM ordering. Finally, the zigzag-like direction is shown as most preferred for the defluorination of CF. Stable ferrimagnetic zigzag chains with interesting properties are considered basic magnetic features in perturbed CF. Our work provides new guidelines for engineering multifunctional spintronic components using CF as a base material. We believe, in particular, that the magnetism is dominantly controlled by the F-vacancy, and ferromagnet can ideally be regulated by the adsorption of a chemical group on a defective CF supercell.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

<a href="/en/project/GA18-25128S" target="_blank" >GA18-25128S: Computational Materials Science of Two Dimensional Crystals and van der Waals Heterostructures</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2022

Confidentiality

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

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Volume of the periodical

—

Issue of the periodical within the volume

5

Country of publishing house

GB - UNITED KINGDOM

Number of pages

11

Pages from-to

3312-3321

UT code for WoS article

000744614800001

EID of the result in the Scopus database

2-s2.0-85124056903