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

文献情報

出版日 2016-10-13

DOI 10.1039/C6CP06332B

インパクトファクター 3.676

著者

Liujiang Zhou, Thomas Frauenheim, Li-Ming Wu

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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

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