Electronic and Magnetic Properties of Ordered Double Transition-Metal MXenes: Ti2MC2T2 (M = Cr, Mo, and W; T = F, O, OH, and Cl)

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F25%3AA2603C3Y" target="_blank" >RIV/61988987:17310/25:A2603C3Y - isvavai.cz</a>

Výsledek na webu

<a href="https://pubs.acs.org/doi/10.1021/acsomega.5c05596" target="_blank" >https://pubs.acs.org/doi/10.1021/acsomega.5c05596</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acsomega.5c05596" target="_blank" >10.1021/acsomega.5c05596</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Electronic and Magnetic Properties of Ordered Double Transition-Metal MXenes: Ti2MC2T2 (M = Cr, Mo, and W; T = F, O, OH, and Cl)

Popis výsledku v původním jazyce

Here, we use a GFN-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian of the density functional tight binding (DFTB) method to study the structural, electronic, and magnetic properties of Ti2MC2 (M = Cr, Mo, and W) and Ti2MC2T2 (T = –F, –O, −OH, and –Cl). By investigating the magnetic ordering, we found that the bare, F, −OH, and Cl-terminated Ti2MC2 MXenes prefer an antiferromagnetic (AFM) alignment and show a metallic character. However, the magnetism is suppressed by O termination. This result suggests that magnetism can be enhanced in the presence of F-, OH-, and Cl-surface functional groups. We also investigated the Ti and M vacancy defects. We remark that the M-defect maintains the AFM ordering, whereas a magnetic transition from AFM to ferromagnetic (FM) ordering is shown by the creation of a Ti vacancy. Among the studied double transition-metal MXenes, the Ti-defected systems show the highest magnetic moments, and the magnetism is mainly due to the Ti atoms. Our DFTB investigations allow for efficient exploration of the magnetism in double metal MXenes and the effect of functionalization on the electronic and magnetic properties of the studied materials. The obtained electronic properties suggest that the Ti2MC2T2 monolayers are metals, the same behavior as compared to the majority of monotransition-metal MXenes. These findings can serve as a guide for comprehending the electronic and magnetic properties of double metal MXenes.

Název v anglickém jazyce

Electronic and Magnetic Properties of Ordered Double Transition-Metal MXenes: Ti2MC2T2 (M = Cr, Mo, and W; T = F, O, OH, and Cl)

Popis výsledku anglicky

Here, we use a GFN-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian of the density functional tight binding (DFTB) method to study the structural, electronic, and magnetic properties of Ti2MC2 (M = Cr, Mo, and W) and Ti2MC2T2 (T = –F, –O, −OH, and –Cl). By investigating the magnetic ordering, we found that the bare, F, −OH, and Cl-terminated Ti2MC2 MXenes prefer an antiferromagnetic (AFM) alignment and show a metallic character. However, the magnetism is suppressed by O termination. This result suggests that magnetism can be enhanced in the presence of F-, OH-, and Cl-surface functional groups. We also investigated the Ti and M vacancy defects. We remark that the M-defect maintains the AFM ordering, whereas a magnetic transition from AFM to ferromagnetic (FM) ordering is shown by the creation of a Ti vacancy. Among the studied double transition-metal MXenes, the Ti-defected systems show the highest magnetic moments, and the magnetism is mainly due to the Ti atoms. Our DFTB investigations allow for efficient exploration of the magnetism in double metal MXenes and the effect of functionalization on the electronic and magnetic properties of the studied materials. The obtained electronic properties suggest that the Ti2MC2T2 monolayers are metals, the same behavior as compared to the majority of monotransition-metal MXenes. These findings can serve as a guide for comprehending the electronic and magnetic properties of double metal MXenes.

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

—

Návaznosti

O - Projekt operacniho programu

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

ACS Omega

ISSN

2470-1343

e-ISSN

2470-1343

Svazek periodika

—

Číslo periodika v rámci svazku

45

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

54061-54069

Kód UT WoS článku

001610078200001

EID výsledku v databázi Scopus

2-s2.0-105022155805