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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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%).

Název v anglickém jazyce

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

Popis výsledku anglicky

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%).

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

Projekt

<a href="/cs/project/GA21-28709S" target="_blank" >GA21-28709S: MXeny – materiály pro technologické aplikace budoucí generace</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

2024

Kód důvěrnosti údajů

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

Název periodika

PHYS CHEM CHEM PHYS

ISSN

1463-9076

e-ISSN

1463-9084

Svazek periodika

—

Číslo periodika v rámci svazku

29

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

19733-19741

Kód UT WoS článku

001265775200001

EID výsledku v databázi Scopus

2-s2.0-85198073374