High temperature spin-polarized semiconductivity with zero magnetization in two-dimensional Janus MXenes

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F16%3A10325135" target="_blank" >RIV/00216208:11310/16:10325135 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1039/c6tc01287f" target="_blank" >http://dx.doi.org/10.1039/c6tc01287f</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c6tc01287f" target="_blank" >10.1039/c6tc01287f</a>

Jazyk výsledku

angličtina

Název v původním jazyce

High temperature spin-polarized semiconductivity with zero magnetization in two-dimensional Janus MXenes

Popis výsledku v původním jazyce

Searching for two-dimensional (2D) materials with room-temperature magnetic order and high spin-polarization is essential for the development of next-generation nanospintronic devices. A new class of 2D magnetic materials with high Neel temperature, fully compensated antiferromagnetic order (zero magnetization) and completely spin-polarized semiconductivity is proposed for the first time. Based on the density functional theory calculations, we predict these properties for asymmetrically functionalized MXenes (Janus Cr2C) - Cr2CXX' (X, X' = H, F, Cl, Br, OH). The valence and conduction bands in these materials are made up of opposite spin channels and they can behave as bipolar magnetic semiconductors with zero magnetization. A Neel temperature as high as 400 K has been found for Cr2CFCl, Cr2CClBr, Cr2CHCl, Cr2CHF, and Cr2CFOH materials. Remarkably, the spin carrier orientation and induced transition from bipolar magnetic semiconductors to half-metal antiferromagnets can be easily controlled by electron or hole doping. The band gap of Janus MXenes can be effectively tuned by the selection of a pair of chemical elements/functional groups terminating the upper and the lower surfaces. The spin-polarized semiconductivity with zero magnetism is preserved when MXenes are put on the SiC(0001) support. The results presented herein open a new road towards the construction of 2D high-temperature spin-polarized materials with anti-ferromagnetism potentially suitable for spintronic applications.

Název v anglickém jazyce

High temperature spin-polarized semiconductivity with zero magnetization in two-dimensional Janus MXenes

Popis výsledku anglicky

Searching for two-dimensional (2D) materials with room-temperature magnetic order and high spin-polarization is essential for the development of next-generation nanospintronic devices. A new class of 2D magnetic materials with high Neel temperature, fully compensated antiferromagnetic order (zero magnetization) and completely spin-polarized semiconductivity is proposed for the first time. Based on the density functional theory calculations, we predict these properties for asymmetrically functionalized MXenes (Janus Cr2C) - Cr2CXX' (X, X' = H, F, Cl, Br, OH). The valence and conduction bands in these materials are made up of opposite spin channels and they can behave as bipolar magnetic semiconductors with zero magnetization. A Neel temperature as high as 400 K has been found for Cr2CFCl, Cr2CClBr, Cr2CHCl, Cr2CHF, and Cr2CFOH materials. Remarkably, the spin carrier orientation and induced transition from bipolar magnetic semiconductors to half-metal antiferromagnets can be easily controlled by electron or hole doping. The band gap of Janus MXenes can be effectively tuned by the selection of a pair of chemical elements/functional groups terminating the upper and the lower surfaces. The spin-polarized semiconductivity with zero magnetism is preserved when MXenes are put on the SiC(0001) support. The results presented herein open a new road towards the construction of 2D high-temperature spin-polarized materials with anti-ferromagnetism potentially suitable for spintronic applications.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/GBP106%2F12%2FG015" target="_blank" >GBP106/12/G015: Vývoj nových nanoporézních adsorbentů a katalyzátorů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2016

Kód důvěrnosti údajů

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

Název periodika

Journal of Materials Chemistry C

ISSN

2050-7526

e-ISSN

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Svazek periodika

4

Číslo periodika v rámci svazku

27

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

6500-6509

Kód UT WoS článku

000379436900011

EID výsledku v databázi Scopus

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