Theoretical evidence of the spin–valley coupling and valley polarization in two-dimensional MoSi2X4 (X = N, P, and As)

文献情報

出版日 2021-01-21

DOI 10.1039/D0CP05926A

インパクトファクター 3.676

著者

Haoqiang Ai, Di Liu, Jiazhong Geng, Shuangpeng Wang, Kin Ho Lo

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要旨

Very recently, the centimeter-scale MoSi2N4 monolayer was synthesized experimentally and exhibited a semiconducting nature with high mobility (Hong et al., Science, 2020, 369, 670–674). Here, we show that MoSi2N4 and its analogues, MoSi2P4 and MoSi2As4, are potential two-dimensional (2D) materials for valleytronics based on first-principles calculations. We demonstrate that the intrinsic inversion symmetry breaking and strong spin–orbital coupling lead to the remarkable spin–valley coupling in the inequivalent valleys at K and K′ points, which result in not only the valley-contrasting transport properties, but also the spin and valley coupled optical selection rules. Moreover, the in-plane strain can tune the bandgaps and spin splitting or even induce an indirect-to-direct bandgap transition for promising application in the strain-tunable valleytronics. We find that the valley polarization can be generated by doping magnetic element. Our findings offer theoretical insight into the exotic physical properties of novel MoSi2N4-family materials beyond transition metal dichalcogenides.

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.

Theoretical evidence of the spin–valley coupling and valley polarization in two-dimensional MoSi2X4 (X = N, P, and As)

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Physical Chemistry Chemical Physics

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