Control of spintronic and electronic properties of bimetallic and vacancy-ordered vanadium carbide MXenes via surface functionalization
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Control of spintronic and electronic properties of bimetallic and vacancy-ordered vanadium carbide MXenes via surface functionalization
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
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Continuities
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
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Volume of the periodical
21
Issue of the periodical within the volume
46
Country of publishing house
GB - UNITED KINGDOM
Number of pages
7
Pages from-to
25802-25808
UT code for WoS article
000502143000024
EID of the result in the Scopus database
2-s2.0-85075813034