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N-Functionalized MXenes: Ultrahigh carrier mobility and multifunctional properties
Shao Y.1,2; Zhang F.1; Shi X.1; Pan H.2
2017
Source PublicationPhysical Chemistry Chemical Physics
ISSN14639076
Volume19Issue:42Pages:28710-28717
Abstract

Two dimensional (2D) nanomaterials have demonstrated huge potential in wide applications from nanodevices to energy harvesting/storage. In this work, we propose a new class of 2D monolayers, nitrogen-functionalized MXenes (NbCN and TaCN), based on density-functional theory (DFT). We find that these monolayers are direct semiconductors with near linear energy dispersions at the Γ point. MCN monolayers have significant small effective mass and show an ultra-high mobility of up to 10 cm V s. We show that the electronic structures of the MCN monolayers can be easily controlled by biaxial and uniaxial strains. Importantly, the carrier mobility and direct band gap can be dramatically increased within a certain range of strain. A direct-indirect band gap transition can be triggered and the band gap can be tuned under strain. The tunable electronic properties are attributed to the structural changes and charge redistribution under stain. Our findings demonstrate that N-functionalized MXenes are promising materials for nanodevices with high speed and low power.

DOI10.1039/c7cp05816k
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000414243300024
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Cited Times [WOS]:28   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Affiliation1.Southern University of Science and Technology
2.Universidade de Macau
First Author AffilicationUniversity of Macau
Recommended Citation
GB/T 7714
Shao Y.,Zhang F.,Shi X.,et al. N-Functionalized MXenes: Ultrahigh carrier mobility and multifunctional properties[J]. Physical Chemistry Chemical Physics,2017,19(42):28710-28717.
APA Shao Y.,Zhang F.,Shi X.,&Pan H..(2017).N-Functionalized MXenes: Ultrahigh carrier mobility and multifunctional properties.Physical Chemistry Chemical Physics,19(42),28710-28717.
MLA Shao Y.,et al."N-Functionalized MXenes: Ultrahigh carrier mobility and multifunctional properties".Physical Chemistry Chemical Physics 19.42(2017):28710-28717.
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