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N-Functionalized MXenes: ultrahigh carrier mobility and multifunctional properties

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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 (Nb2CN2 and Ta2CN2), based on density-functional theory (DFT). We find that these monolayers are direct semiconductors with near linear energy dispersions at the Γ point. M2CN2 monolayers have significant small effective mass and show an ultra-high mobility of up to 106 cm2 V−1 s−1. We show that the electronic structures of the M2CN2 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.

Graphical abstract: N-Functionalized MXenes: ultrahigh carrier mobility and multifunctional properties

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Publication details

The article was received on 25 Aug 2017, accepted on 10 Oct 2017 and first published on 10 Oct 2017


Article type: Paper
DOI: 10.1039/C7CP05816K
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    N-Functionalized MXenes: ultrahigh carrier mobility and multifunctional properties

    Y. Shao, F. Zhang, X. Shi and H. Pan, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP05816K

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