Intrinsic valley polarization in 2D magnetic MXenes: surface engineering induced spin-valley coupling

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F21%3A10438743" target="_blank" >RIV/00216208:11310/21:10438743 - isvavai.cz</a>

Result on the web

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=jBSi61j8BT" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=jBSi61j8BT</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d1tc02837e" target="_blank" >10.1039/d1tc02837e</a>

Result language

angličtina

Original language name

Intrinsic valley polarization in 2D magnetic MXenes: surface engineering induced spin-valley coupling

Original language description

Generating valley polarization for valleytronics applications requires breaking the inversion symmetry of two-dimensional (2D) hexagonal crystals. As such, 2D MXenes naturally lose their inversion symmetry upon surface functionalization, thereby opening up new design opportunities for controlling their physical and chemical properties. However, no spin-valley couplings have been proposed for magnetic MXenes thus far. Herein, we demonstrate that surface engineering not only breaks the inversion symmetry of 2D MXenes but also induces valley polarizations with diverse magnetic orders, including ferromagnetism, ferrimagnetism and antiferromagnetism. Using Cr2C-based MXenes as prototypes, our theoretical calculations showed that Janus MXenes Cr2COX (X = F, Cl and OH) are excellent candidates for ferrovalley materials, especially Cr2COF, which has a strong valley polarization of 334 meV and a high Curie temperature of 1146 K. Concurrently, Cr2C-based MXenes with mixed functionalizations (Cr2CO0.75F1.25 and Cr2CO1.25F0.75) displayed properties of ferrivalley and ferrovalley semiconductors, with 11 and 15 meV valley splitting, respectively. In other magnetic MXenes, surface engineering also induced valley properties, as shown by the new bipolar antiferrovalley identified in Cr2TiC2FCl MXene. Therefore, our study is the first proposal of an experimentally viable approach (i.e., surface engineering) for generating valley polarization in 2D MXenes by breaking their inversion symmetry while simultaneously providing a computational paradigm for probing other 2D nanomaterials with potential applications in valleytronics.

Czech name

—

Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10305 - Fluids and plasma physics (including surface physics)

Project

<a href="/en/project/EF15_003%2F0000417" target="_blank" >EF15_003/0000417: Center for Advanced Materials: Design, Synthesis, and Applications</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2021

Confidentiality

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

Name of the periodical

Journal of Materials Chemistry C

ISSN

2050-7526

e-ISSN

—

Volume of the periodical

9

Issue of the periodical within the volume

34

Country of publishing house

GB - UNITED KINGDOM

Number of pages

10

Pages from-to

11132-11141

UT code for WoS article

000678754000001

EID of the result in the Scopus database

2-s2.0-85114280338