The effect of mixed termination composition in Sc, Ti, and V-based MXenes

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F24%3AA25038F0" target="_blank" >RIV/61988987:17310/24:A25038F0 - isvavai.cz</a>

Výsledek na webu

<a href="http://pubs.rsc.org/en/Content/ArticleLanding/2024/CP/D4CP01397B" target="_blank" >http://pubs.rsc.org/en/Content/ArticleLanding/2024/CP/D4CP01397B</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d4cp01397b" target="_blank" >10.1039/d4cp01397b</a>

Jazyk výsledku

angličtina

Název v původním jazyce

The effect of mixed termination composition in Sc, Ti, and V-based MXenes

Popis výsledku v původním jazyce

In this study, we investigate the effect of mixed surface terminations (F, O, OH) on the properties of M2C MXenes (M = Sc, Ti, V). We explore how different compositions and patterns of terminal groups affect the stability and electronic properties of these 2D materials. The bond dissociation energies and cohesion energies show a clear preference for F-terminations in Sc2C, while Ti- and V-based MXenes prefer O-terminations. Our study is the first to demonstrate that terminal groups on opposite sides of the MXene have little to no influence on each other's electronic structure, allowing for independent chemical environments on each side. In a first of its kind investigation semiconducting forms of studied MXenes (Sc2CF2, Sc2C(OH)2 and Ti2CO2) showed very high sensitivity to conduction-inducing terminations (O, O, and F, respectively) with even minuscule amounts (≈1%) causing the materials to become conductive. This high sensitivity of the band gap to surface terminations may offer an explanation for the challenges in synthesizing semiconducting forms of MXenes.

Název v anglickém jazyce

The effect of mixed termination composition in Sc, Ti, and V-based MXenes

Popis výsledku anglicky

In this study, we investigate the effect of mixed surface terminations (F, O, OH) on the properties of M2C MXenes (M = Sc, Ti, V). We explore how different compositions and patterns of terminal groups affect the stability and electronic properties of these 2D materials. The bond dissociation energies and cohesion energies show a clear preference for F-terminations in Sc2C, while Ti- and V-based MXenes prefer O-terminations. Our study is the first to demonstrate that terminal groups on opposite sides of the MXene have little to no influence on each other's electronic structure, allowing for independent chemical environments on each side. In a first of its kind investigation semiconducting forms of studied MXenes (Sc2CF2, Sc2C(OH)2 and Ti2CO2) showed very high sensitivity to conduction-inducing terminations (O, O, and F, respectively) with even minuscule amounts (≈1%) causing the materials to become conductive. This high sensitivity of the band gap to surface terminations may offer an explanation for the challenges in synthesizing semiconducting forms of 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

<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

39

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

25514-25523

Kód UT WoS článku

001321742800001

EID výsledku v databázi Scopus

2-s2.0-85206019346