MXene's Surface Functionalization Patterns and Their Impacts on Magnetism

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F24%3AA2502N5Q" target="_blank" >RIV/61988987:17310/24:A2502N5Q - isvavai.cz</a>

Výsledek na webu

<a href="https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp01319k" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp01319k</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d4cp01319k" target="_blank" >10.1039/d4cp01319k</a>

Jazyk výsledku

angličtina

Název v původním jazyce

MXene's Surface Functionalization Patterns and Their Impacts on Magnetism

Popis výsledku v původním jazyce

Two-dimensional transition metal carbides and nitrides (MXenes) are a promising group of materials with a broad palette of applications. Surface terminations are a result of MXene preparation, and post-processing can also lead to partial coverage. Despite applicability and fundamental properties being driven by termination patterns, it is not fully clear how they behave on MXene surfaces with various degrees of surface coverage. Here, as the first step, we used density functional theory to predict possible patterns in prototypic Ti2C MXene, demonstrating the different behavior of the two most frequent terminal atoms, oxygen, and fluorine. Oxygen (with formal charge -2e) prefers a zigzag line both-side adsorption pattern on bare Ti2C, attracting the next adsorbent at a minimal distance. Oxygen defects in fully O-terminated MXene tend to form similar zigzag line vacancy patterns. On the other hand, fluorine (with a formal charge of -1e) prefers one-side flake (island) adsorption on bare Ti2C and a similar desorption style from fully fluorinated Ti2C. The magnetic behavior of the MXene is subsequently driven by the patterns, either compensating locally and holding the global magnetic state of the MXene until some limit (oxygen case) or gradually increasing the total magnetism through summation of local effects (fluorine case). The systematic combinatoric study of Ti2CTx with various coverages (0 <= x <= 2) of distinct terminal atoms T = O or F brings encouraging possibilities of tunable behavior of MXenes and provides useful guidance for its modeling towards electronic nanodevices. The magnetic properties of Ti2C MXenes can be tuned by varying the coverage and patterns of oxygen and fluorine terminations, with potential applications in electronic nanodevices.

Název v anglickém jazyce

MXene's Surface Functionalization Patterns and Their Impacts on Magnetism

Popis výsledku anglicky

Two-dimensional transition metal carbides and nitrides (MXenes) are a promising group of materials with a broad palette of applications. Surface terminations are a result of MXene preparation, and post-processing can also lead to partial coverage. Despite applicability and fundamental properties being driven by termination patterns, it is not fully clear how they behave on MXene surfaces with various degrees of surface coverage. Here, as the first step, we used density functional theory to predict possible patterns in prototypic Ti2C MXene, demonstrating the different behavior of the two most frequent terminal atoms, oxygen, and fluorine. Oxygen (with formal charge -2e) prefers a zigzag line both-side adsorption pattern on bare Ti2C, attracting the next adsorbent at a minimal distance. Oxygen defects in fully O-terminated MXene tend to form similar zigzag line vacancy patterns. On the other hand, fluorine (with a formal charge of -1e) prefers one-side flake (island) adsorption on bare Ti2C and a similar desorption style from fully fluorinated Ti2C. The magnetic behavior of the MXene is subsequently driven by the patterns, either compensating locally and holding the global magnetic state of the MXene until some limit (oxygen case) or gradually increasing the total magnetism through summation of local effects (fluorine case). The systematic combinatoric study of Ti2CTx with various coverages (0 <= x <= 2) of distinct terminal atoms T = O or F brings encouraging possibilities of tunable behavior of MXenes and provides useful guidance for its modeling towards electronic nanodevices. The magnetic properties of Ti2C MXenes can be tuned by varying the coverage and patterns of oxygen and fluorine terminations, with potential applications in electronic nanodevices.

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)

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

—

Svazek periodika

—

Číslo periodika v rámci svazku

2024

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

18500-18509

Kód UT WoS článku

001253406900001

EID výsledku v databázi Scopus

2-s2.0-85197708578