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Density-Generalized Theory Study of Electronic Structure, Magnetic, and Optical Properties of Mn-Doped and Mn-X (X = B, C, N, O, and F) Co-doped Arsenenes

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Abstract

The structural stability, electronic structure, and magnetic and optical properties of intrinsic arsenene, Mn-doped, and Mn-X (X = B, C, N, O, and F) co-doped (X atoms replace three As atoms around Mn atoms) arsenene were studied using the GGA + U plane wave super soft pseudopotential method in the framework of spin density-generalized theory. Intrinsic arsenenes are indirect bandgap 1.602 eV non-magnetic semiconductors. All doped systems produce magnetic properties, and Mn-doped (Mn–C and Mn–N co-doped) monolayer arsenene system becomes a half-metal (HM) ferromagnet with 100% spin polarization and can be used in spintronic devices. The Mn–B co-doped system exhibits dilute magnetic semiconductor properties compared to intrinsic arsenene, and both Mn–O and Mn–F co-doped systems exhibit metallic properties. There is a strong charge transfer in the co-doped system, where all Mn atoms lose electrons and all X (X = B, C, N, O, and F) atoms gain electrons. Comparing the formation energies, the formation energies are significantly reduced after doping, where the Mn–N co-doped system has the lowest formation energy, indicating the most stable structure. The Mn–O co-doped monolayer arsenene system has the highest static dielectric constants ε1(0) and ε2(0). The doped system has a significant red shift at the edge of the absorption band and the range of the absorption spectrum is broadened. The reflectance of intrinsic arsenene to light at 6–10 eV is much greater than that of the doped system.

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Funding

This work was supported by the National Natural Science Foundation of China (grant number 51371049), the Natural Science Foundation of Liaoning Province (grant number 20102173), the Educational Department of Liaoning Province (grant number LZGD2019003), and the Educational Department of Liaoning Province (grant number LJGD2019012).

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  1. School of Architecture and Civil Engineering, Shenyang University of Technology, Shenyang, 110870, China

    Jianlin He & Guili Liu

  2. School of Physics, Shenyang Normal University, Shenyang, 110870, China

    Guoying Zhang

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  1. Jianlin He
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  2. Guili Liu
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Jianlin He: investigation, methodology, validation, visualization, writing—original draft, writing—review and editing. Guili Liu: software, data curation, formal analysis, funding acquisition, investigation, methodology, project administration, resources, software, supervision. Guoying Zhang: writing—review and editing.

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Correspondence to Guili Liu.

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He, J., Liu, G. & Zhang, G. Density-Generalized Theory Study of Electronic Structure, Magnetic, and Optical Properties of Mn-Doped and Mn-X (X = B, C, N, O, and F) Co-doped Arsenenes. J Supercond Nov Magn 35, 2963–2973 (2022). https://doi.org/10.1007/s10948-022-06354-x

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