Control of spintronic and electronic properties of bimetallic and vacancy-ordered vanadium carbide MXenes via surface functionalization

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F19%3A10403649" target="_blank" >RIV/00216208:11310/19:10403649 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=jZeXfuORz7" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=jZeXfuORz7</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c9cp05638f" target="_blank" >10.1039/c9cp05638f</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Control of spintronic and electronic properties of bimetallic and vacancy-ordered vanadium carbide MXenes via surface functionalization

Popis výsledku v původním jazyce

MXenes are 2D transition metal carbides with high potential for overcoming limitations of conventional two-dimensional electronics. In this context, various MXenes have shown magnetic properties suitable for applications in spintronics, yet the number of MXenes reported so far is far smaller than their parental MAX phases. Therefore, we have studied the structural, electronic and magnetic properties of bimetallic and vacancy-ordered MXenes derived from a new (V2/3Zr1/3)(2)AlC MAX phase to assess whether MXene exfoliation would return stable magnetic materials. In particular, we have investigated the properties of pristine and surface-functionalized (V2/3Zr1/3)(2)CX2 bimetallic and (V-2/3 square(1/3))(2)CX2 (where square denotes the vacancies) vacancy-ordered MXenes (X = O, F and OH). Our density functional theory (DFT) calculations showed that modifying the MXene stoichiometry and/or MXene surface functionalization changes MXene properties. After testing all possible combinations of metallic motifs and functionalization, we identified (V2/3Zr1/3)(2)CX2, (V-2/3 square(1/3))(2)CF2 and (V-2/3 square(1/3))(2)C(OH)(2) as stable structures. Among them, (V2/3Zr1/3)(2)CO2 MXene is predicted to be an FM intrinsic half-semiconductor with a remarkably high Curie temperature (T-C) of 270 K. The (V2/3Zr1/3)(2)C(OH)(2) MXene exhibits a rather low work function (WF) (1.37 eV) and is thus a promising candidate for ultra-low work function electron emitters. Conversely, the (V-2/3 square(1/3))(2)CF2 MXene has a rather high WF and hence can be used as a hole injector for Schottky-barrier-free contact applications. Overall, our proof-of-concept study shows that theoretical predictions of MXene exfoliation and properties support further experimental research towards developing spintronics devices.

Název v anglickém jazyce

Control of spintronic and electronic properties of bimetallic and vacancy-ordered vanadium carbide MXenes via surface functionalization

Popis výsledku anglicky

MXenes are 2D transition metal carbides with high potential for overcoming limitations of conventional two-dimensional electronics. In this context, various MXenes have shown magnetic properties suitable for applications in spintronics, yet the number of MXenes reported so far is far smaller than their parental MAX phases. Therefore, we have studied the structural, electronic and magnetic properties of bimetallic and vacancy-ordered MXenes derived from a new (V2/3Zr1/3)(2)AlC MAX phase to assess whether MXene exfoliation would return stable magnetic materials. In particular, we have investigated the properties of pristine and surface-functionalized (V2/3Zr1/3)(2)CX2 bimetallic and (V-2/3 square(1/3))(2)CX2 (where square denotes the vacancies) vacancy-ordered MXenes (X = O, F and OH). Our density functional theory (DFT) calculations showed that modifying the MXene stoichiometry and/or MXene surface functionalization changes MXene properties. After testing all possible combinations of metallic motifs and functionalization, we identified (V2/3Zr1/3)(2)CX2, (V-2/3 square(1/3))(2)CF2 and (V-2/3 square(1/3))(2)C(OH)(2) as stable structures. Among them, (V2/3Zr1/3)(2)CO2 MXene is predicted to be an FM intrinsic half-semiconductor with a remarkably high Curie temperature (T-C) of 270 K. The (V2/3Zr1/3)(2)C(OH)(2) MXene exhibits a rather low work function (WF) (1.37 eV) and is thus a promising candidate for ultra-low work function electron emitters. Conversely, the (V-2/3 square(1/3))(2)CF2 MXene has a rather high WF and hence can be used as a hole injector for Schottky-barrier-free contact applications. Overall, our proof-of-concept study shows that theoretical predictions of MXene exfoliation and properties support further experimental research towards developing spintronics devices.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Svazek periodika

21

Číslo periodika v rámci svazku

46

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

25802-25808

Kód UT WoS článku

000502143000024

EID výsledku v databázi Scopus

2-s2.0-85075813034