Modulation of electronic and magnetic properties of monolayer chromium trihalides by alloy and strain engineering

Qian Wang; Nannan Han; Xuyang Zhang; Chenhui Zhang; Xixiang Zhang; Yingchun Cheng

doi:10.1063/5.0045893

Modulation of electronic and magnetic properties of monolayer chromium trihalides by alloy and strain engineering

Qian Wang, Nannan Han, Xuyang Zhang, Chenhui Zhang, Xixiang Zhang, Yingchun Cheng

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3 Scopus citations

Abstract

Monolayer CrI3 is a rare ferromagnetic semiconductor with intrinsic long-range magnetic order, which makes it a great potential material in spintronic devices [Song et al., Science 360, 1214 (2018)]. To extend the applications of monolayer CrI3 in flexible devices, the modulation of its electronic and magnetic properties is important. Here, we investigated the combined effect of strain and alloy on the properties of monolayer CrI3 by first-principles calculations. Br is chosen as the alloyed element due to the similar atomic configuration and property of CrX3 (X = Br, I), and the strain is applied by simultaneously changing the in-plane lattice constants (a and b). We find that the bandgap of monolayer Cr2I6−xBrx can be tuned greatly, while the magnetic moment of monolayer Cr2I6−xBrx is regulated very little under different strain and Br concentration. This unique property of monolayer Cr2I6−xBrx under strain makes it a good candidate for the flexible spintronic devices.

Original language	English (US)
Pages (from-to)	155104
Journal	Journal of Applied Physics
Volume	129
Issue number	15
DOIs	https://doi.org/10.1063/5.0045893
State	Published - Apr 16 2021

Bibliographical note

KAUST Repository Item: Exported on 2021-04-19
Acknowledgements: This work was financially supported by the Ningbo Natural Science Foundation (No. 202003N4056), the National Natural Science Foundation of China (NNSFC) (No. 11904288), the Fundamental Research Funds for the Central Universities, the Natural Science Basic Research Program of Shaanxi (No. 2020JQ-118), the Joint Research Funds of Department of Science & Technology of Shannxi Province and Northwestern Polytechnical University (Nos. 2020GXLH-Z-029, 2020GXLH-Z-026, and 2020GXLH-Z-020), and the project funded by the China Postdoctoral Science Foundation (No. 2019TQ0261). For computer time, this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia.

ASJC Scopus subject areas

General Physics and Astronomy

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10.1063/5.0045893

https://repository.kaust.edu.sa/bitstream/10754/668814/1/Modulatio%20of_5.0045893.pdf

Cite this

@article{d182071f61ce4ddf894ac34f481d2866,

title = "Modulation of electronic and magnetic properties of monolayer chromium trihalides by alloy and strain engineering",

abstract = "Monolayer CrI3 is a rare ferromagnetic semiconductor with intrinsic long-range magnetic order, which makes it a great potential material in spintronic devices [Song et al., Science 360, 1214 (2018)]. To extend the applications of monolayer CrI3 in flexible devices, the modulation of its electronic and magnetic properties is important. Here, we investigated the combined effect of strain and alloy on the properties of monolayer CrI3 by first-principles calculations. Br is chosen as the alloyed element due to the similar atomic configuration and property of CrX3 (X = Br, I), and the strain is applied by simultaneously changing the in-plane lattice constants (a and b). We find that the bandgap of monolayer Cr2I6−xBrx can be tuned greatly, while the magnetic moment of monolayer Cr2I6−xBrx is regulated very little under different strain and Br concentration. This unique property of monolayer Cr2I6−xBrx under strain makes it a good candidate for the flexible spintronic devices.",

author = "Qian Wang and Nannan Han and Xuyang Zhang and Chenhui Zhang and Xixiang Zhang and Yingchun Cheng",

note = "KAUST Repository Item: Exported on 2021-04-19 Acknowledgements: This work was financially supported by the Ningbo Natural Science Foundation (No. 202003N4056), the National Natural Science Foundation of China (NNSFC) (No. 11904288), the Fundamental Research Funds for the Central Universities, the Natural Science Basic Research Program of Shaanxi (No. 2020JQ-118), the Joint Research Funds of Department of Science & Technology of Shannxi Province and Northwestern Polytechnical University (Nos. 2020GXLH-Z-029, 2020GXLH-Z-026, and 2020GXLH-Z-020), and the project funded by the China Postdoctoral Science Foundation (No. 2019TQ0261). For computer time, this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia.",

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AU - Wang, Qian

AU - Han, Nannan

AU - Zhang, Xuyang

AU - Zhang, Chenhui

AU - Zhang, Xixiang

AU - Cheng, Yingchun

N1 - KAUST Repository Item: Exported on 2021-04-19 Acknowledgements: This work was financially supported by the Ningbo Natural Science Foundation (No. 202003N4056), the National Natural Science Foundation of China (NNSFC) (No. 11904288), the Fundamental Research Funds for the Central Universities, the Natural Science Basic Research Program of Shaanxi (No. 2020JQ-118), the Joint Research Funds of Department of Science & Technology of Shannxi Province and Northwestern Polytechnical University (Nos. 2020GXLH-Z-029, 2020GXLH-Z-026, and 2020GXLH-Z-020), and the project funded by the China Postdoctoral Science Foundation (No. 2019TQ0261). For computer time, this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia.

PY - 2021/4/16

Y1 - 2021/4/16

N2 - Monolayer CrI3 is a rare ferromagnetic semiconductor with intrinsic long-range magnetic order, which makes it a great potential material in spintronic devices [Song et al., Science 360, 1214 (2018)]. To extend the applications of monolayer CrI3 in flexible devices, the modulation of its electronic and magnetic properties is important. Here, we investigated the combined effect of strain and alloy on the properties of monolayer CrI3 by first-principles calculations. Br is chosen as the alloyed element due to the similar atomic configuration and property of CrX3 (X = Br, I), and the strain is applied by simultaneously changing the in-plane lattice constants (a and b). We find that the bandgap of monolayer Cr2I6−xBrx can be tuned greatly, while the magnetic moment of monolayer Cr2I6−xBrx is regulated very little under different strain and Br concentration. This unique property of monolayer Cr2I6−xBrx under strain makes it a good candidate for the flexible spintronic devices.

AB - Monolayer CrI3 is a rare ferromagnetic semiconductor with intrinsic long-range magnetic order, which makes it a great potential material in spintronic devices [Song et al., Science 360, 1214 (2018)]. To extend the applications of monolayer CrI3 in flexible devices, the modulation of its electronic and magnetic properties is important. Here, we investigated the combined effect of strain and alloy on the properties of monolayer CrI3 by first-principles calculations. Br is chosen as the alloyed element due to the similar atomic configuration and property of CrX3 (X = Br, I), and the strain is applied by simultaneously changing the in-plane lattice constants (a and b). We find that the bandgap of monolayer Cr2I6−xBrx can be tuned greatly, while the magnetic moment of monolayer Cr2I6−xBrx is regulated very little under different strain and Br concentration. This unique property of monolayer Cr2I6−xBrx under strain makes it a good candidate for the flexible spintronic devices.

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JO - Journal of Applied Physics

JF - Journal of Applied Physics

IS - 15

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Modulation of electronic and magnetic properties of monolayer chromium trihalides by alloy and strain engineering

Abstract

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