Mn2C MXene Functionalized by Oxygen is a Semiconducting Antiferromagnet and Efficient Visible Light Absorber

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F24%3AA250382Q" target="_blank" >RIV/61988987:17310/24:A250382Q - isvavai.cz</a>

Result on the web

<a href="http://pubs.rsc.org/en/Content/ArticleLanding/2024/CP/D4CP02264E" target="_blank" >http://pubs.rsc.org/en/Content/ArticleLanding/2024/CP/D4CP02264E</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d4cp02264e" target="_blank" >10.1039/d4cp02264e</a>

Result language

angličtina

Original language name

Mn2C MXene Functionalized by Oxygen is a Semiconducting Antiferromagnet and Efficient Visible Light Absorber

Original language description

Manganese-based MXenes are promising two-dimensional materials due to the broad palette of their magnetic phases and the possibility of experimental preparation because the corresponding MAX phase was already prepared. Here, we systematically investigated geometrical conformers and spin solutions of oxygen-terminated Mn2C MXene and performed subsequent many-body calculations to obtain reliable electronic and optical properties. Allowing energy-lowering using the correct spin ordering via supercell magnetic motifs is essential for Mn2CO2 system. The stable ground-state Mn2CO2 conformation is antiferromagnetic (AFM) one with zigzag lines of up and down spins on Mn atoms. The AFM nature is consistent with the parent MAX phase and even the clean depleted Mn2C sheet. Other magnetic states and geometrical conformations are energetically very close, providing state-switching possibilities in the material. Subsequent many-body GW and Bethe-Salpeter equation (BSE) calculations provide indirect semiconductor characteristics of AFM Mn2CO2 with a fundamental gap of 2.1 eV (and a direct gap of 2.4 eV), the first bright optical transition at 1.3 eV and extremely strongly bounded (1.1 eV) first bright exciton. Mn2CO2 absorbs efficiently the whole visible light range and near ultraviolet range (between 10 - 20%).

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

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OECD FORD branch

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

Project

<a href="/en/project/GA21-28709S" target="_blank" >GA21-28709S: MXenes – Materials for Future-Generation Technology Applications</a><br>

Continuities

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

Publication year

2024

Confidentiality

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

Name of the periodical

PHYS CHEM CHEM PHYS

ISSN

1463-9076

e-ISSN

1463-9084

Volume of the periodical

—

Issue of the periodical within the volume

29

Country of publishing house

GB - UNITED KINGDOM

Number of pages

9

Pages from-to

19733-19741

UT code for WoS article

001265775200001

EID of the result in the Scopus database

2-s2.0-85198073374