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First-Principles Study on the Tunable Electronic and Magnetic Properties of a Janus GaInSeTe Nanosheet via Strain and Defect Engineering

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Abstract

Recently, Janus two-dimensional (2D) materials have gained much attention due to their intrinsic vertical dipole. Here, we extensively investigate the electronic and magnetic properties of a new type of two-dimensional graphene-like Janus GaInSeTe monolayer by adopting the first-principles methods based on the density functional theory. It is found that 2D Janus GaInSeTe exhibits high dynamical stability and acts as a direct band gap semiconductor. The novel electronic and magnetic properties of the GaInSeTe nanosheet can be modulated via biaxial strain and atomic-sized structural defects. Specifically, the significant changes of semiconductor-to-metal and direct-to-indirect semiconductor transitions are driven by the biaxial strain. Our results also confirm that different types of single vacancy and multiple vacancy can effectively alter the electronic and magnetic properties of the GaInSeTe monolayer. Depending on the different vacancies, they induce metallic (\(V_\mathrm{Ga}\) and \(V_\mathrm{In}\)), direct band-gap semiconductive (V\(_\mathrm{Se}\), \(V_\mathrm{GaIn}\) and \(V_\mathrm{GaInTeSe}\)) and indirect band-gap semiconductor (\(V_\mathrm{Te}\), \(V_\mathrm{TeSe}\)), respectively. It was also found that the inclusion of an In vacancy induces magnetism in the Janus GaInSeTe monolayer. Moreover, results show that the electronic and magnetic properties of Janus GaInSeTe monolayer are significantly modulated by vacancies and the external strains, and it displays varied band gaps of magnetic or nonmagnetic, multiple magnetic moments in semiconducting or metallic structures. These tunable electronic structure and magnetic properties of the Janus GaInSeTe monolayer can be utilized for the development of low-dimensional spintronics devices.

Graphical Abstract

The electronic and magnetic properties of a Janus GaInSeTe monolayer are significantly modulated by vacancies and the external strain, and it displays varied magnetic or nonmagnetic band gaps and multiple magnetic moments in semiconducting or metallic structures.

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Acknowledgments

We acknowledge the support from the National Natural Science Foundation of China (Grant No.62101221), the Natural Science Foundation of Jiangxi Province (20192BAB212001), and the Program of Qingjiang Excellent Young Talents, Jiangxi University of Science and Technology (Grant No.JXUSTQJYX201805), and the Science and Technology Planning Project of Ganzhou City.

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Authors and Affiliations

  1. Energy Materials Computing Center, School of Energy and Mechanical Engineering, Jiangxi University of Science and Technology, Nanchang, 330013, China

    Tong Chen, Guogang Liu & Xiansheng Dong

  2. Department of Physics, Key Laboratory for Low-Dimensional Structures and Quantum Manipulation (Ministry of Education), and Synergetic Innovation Center for Quantum Effects and Applications of Hunan, Hunan Normal University, Changsha, 410081, China

    Tong Chen, Huili Li & Guanghui Zhou

  3. School of Computer Science, Jiangxi University of Traditional Chinese Medicine, Nanchang, 330004, China

    Huili Li

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  1. Tong Chen
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Chen, T., Liu, G., Dong, X. et al. First-Principles Study on the Tunable Electronic and Magnetic Properties of a Janus GaInSeTe Nanosheet via Strain and Defect Engineering. J. Electron. Mater. 51, 2212–2220 (2022). https://doi.org/10.1007/s11664-022-09481-2

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