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Journal Article

Irremovable Mn-Bi Site Mixing in MnBi2Te4

MPS-Authors
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Tang,  P.
School of Materials Science and Engineering, Beihang University;
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;

External Resource

https://doi.org/10.1021/acs.nanolett.3c00956
(Publisher version)

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Supplementary Material (public)

nl3c00956_si_001.pdf
(Supplementary material), 26MB

Citation

Wu, X., Ruan, C., Tang, P., Kang, F., Duan, W., & Li, J. (2023). Irremovable Mn-Bi Site Mixing in MnBi2Te4. Nano Letters, 23(11), 5048-5054. doi:10.1021/acs.nanolett.3c00956.


Cite as: https://hdl.handle.net/21.11116/0000-000D-4457-5
Abstract
MnBi2Te4, an antiferromagnetic topological insulator, was theoretically predicted to have a gapped surface state on its (111) surface. However, a much smaller gapped or even gapless surface state has been observed experimentally, which is thought to be caused by the defects in MnBi2Te4. Here, we have theoretically identified the antisite MnBi and BiMn as dominant defects and revealed their evolution during the phase transition from MnTe/Bi2Te3 to MnBi2Te4. We found that the complete elimination of MnBi and BiMn defects in MnBi2Te4 by simple annealing is almost impossible due to the high migration barrier in kinetics. Moreover, the gap of the Dirac point-related bands in a MnBi2Te4 monolayer would be eliminated with an increasing concentration of MnBi and BiMn defects, which could explain the experimentally unobserved large-gap surface state in MnBi2Te4. Our results provide an insight into the theoretical understanding of the quality and the experimentally measured topological properties of the synthesized MnBi2Te4.