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Issue 44, 2016
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A graphene-like Mg3N2 monolayer: high stability, desirable direct band gap and promising carrier mobility

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Abstract

Based on density functional calculations and a global particle-swarm optimization method, a novel Mg3N2 monolayer (g-Mg3N2) with a hexagonal lattice was firstly predicted, displaying an intrinsic direct band gap of 1.86 eV, close to that (1.90 eV) of a MoS2 monolayer. In the infinite planar geometry, each N atom adopts sp2 hybridization with three Mg atoms and each Mg atom as a 2-fold coordinated “bridge” enables the stable bonding with two N atoms. Such a g-Mg3N2 sheet is not only dynamically stable, but also can withstand temperatures up to 2000 K. Importantly, the intrinsic acoustic-phonon-limited carrier mobility of the g-Mg3N2 sheet can reach ∼103 cm2 V−1 s−1 for electrons and ∼433 cm2 V−1 s−1 for holes under ambient conditions, higher than that (60–200 cm2 V−1 s−1) of MoS2 and comparable to that (∼103 cm2 V−1 s−1) of few-layer phosphorene. In particular, the derivative nanotubes have direct band gaps, independent of chirality and radius. The versatility of g-Mg3N2 and its derivatives is expected to possess a broad range of applications in FET devices.

Graphical abstract: A graphene-like Mg3N2 monolayer: high stability, desirable direct band gap and promising carrier mobility

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Publication details

The article was received on 14 Sep 2016, accepted on 13 Oct 2016 and first published on 13 Oct 2016


Article type: Communication
DOI: 10.1039/C6CP06332B
Citation: Phys. Chem. Chem. Phys., 2016,18, 30379-30384
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    A graphene-like Mg3N2 monolayer: high stability, desirable direct band gap and promising carrier mobility

    P. Liu, L. Zhou, T. Frauenheim and L. Wu, Phys. Chem. Chem. Phys., 2016, 18, 30379
    DOI: 10.1039/C6CP06332B

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