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Density Functional Theory Study on Magnetic character and Mn Crystal Field Split Levels in Mn-doped SnO Monolayer

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Abstract

Two-dimensional tin (II) monoxide (SnO) has shown great potential for future electronics, optoelectronics and thin film transistor devices. Using first-principles calculations, we investigated the structural, electronic, and magnetic properties of the Mn-doped SnO monolayer. The structural stability of the materials was examined which pointed to the feasibility of Mn substitutional doping in pure SnO monolayer. The doping-induced spin polarization revealed magnetic behavior which is due to the interaction between the dopants and the surrounding Sn and O atoms. The results show that the spin-split defect states are produced in the bandgap and a magnetic moment of 4.85 µB is observed. Along with the standard GGA approach, Hubbard U correction is also adopted to calculate the electronic and magnetic properties of the doped material, which unveiled the opening of the bandgap and an increase in the magnetic moment. The magnetic behavior of the dopant is discussed in the context of crystal field splitting in the square planner geometry of the host. The magnetic coupling between magnetic moments caused by two Mn atoms in the SnO monolayer is ferromagnetic, which is due to the p–d exchange interactions. It is found that Mn-doped monolayer SnO turns out to be a promising candidate for realizing a p-type diluted-magnetic-semiconducting metal oxide.

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The data that support the findings of this study are available from the corresponding author upon reasonable request.

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  1. Department of Physics, University of Gujrat, Gujrat, 50700, Pakistan

    Adil Mubeen & Abdul Majid

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  1. Adil Mubeen
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  2. Abdul Majid
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AM: data curation, writing — original draft preparation; AM: conceptualization, methodology, software, supervision, visualization, discussions.

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Correspondence to Abdul Majid.

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Mubeen, A., Majid, A. Density Functional Theory Study on Magnetic character and Mn Crystal Field Split Levels in Mn-doped SnO Monolayer. J Supercond Nov Magn 35, 2975–2986 (2022). https://doi.org/10.1007/s10948-022-06355-w

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