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Identification of the phosphorus-doping defect in MgS as a potential qubit |
| Jijun Huang(黄及军) and Xueling Lei(雷雪玲)† |
| Department of Physics, Jiangxi Normal University, Nanchang 330022, China |
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Abstract The PS defect is obtained by replacing one S atom with one P atom in the wide-bandgap semiconductor MgS. Based on first-principles calculations, the formation energy, defect levels, and electronic structure of the PS defect in different charge states are evaluated. We predict that the neutral PS0 and positively charged PS+1 are the plausible qubit candidates for the construction of quantum systems, since they maintain the spin conservation during optical excited transition. The zero-phonon lines at the PS0 and PS+1 defects are 0.43 eV and 0.21 eV, respectively, which fall in the infrared band. In addition, the zero-field splitting parameter D of the PS+1 with spin-triplet is 2920 MHz, which is in the range of microwave, showing that the PS+1 defect can be manipulated by microwave. Finally, the principal values of the hyperfine tensor are examined, it is found that they decay exponentially with the distance from the defect site.
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Received: 08 April 2022
Revised: 19 May 2022
Accepted manuscript online:
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PACS:
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61.72.J-
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(Point defects and defect clusters)
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61.72.jn
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(Color centers)
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61.72.U-
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(Doping and impurity implantation)
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71.22.+i
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(Electronic structure of liquid metals and semiconductors and their Alloys)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 12164020) and the Natural Science Foundation of Jiangxi Province, China (Grant No. 20202BAB201012). We gratefully acknowledge Hefei Advanced Computing Center for computational support. |
Corresponding Authors:
Xueling Lei
E-mail: xueling@mail.ustc.edu.cn
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Cite this article:
Jijun Huang(黄及军) and Xueling Lei(雷雪玲) Identification of the phosphorus-doping defect in MgS as a potential qubit 2022 Chin. Phys. B 31 106102
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