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Vacancy-Induced Magnetism in Fluorographene: The Effect of Midgap State.

ABSTRACT: Based on density functional theory, we have systematically investigated the geometric, magnetic, and electronic properties of fluorographene with three types of vacancy defects. With uneven sublattice, the partial defect structures are significantly spin-polarized and present midgap electronic states. The magnetic moment is mainly contributed by the adjacent C atoms of vacancy defects. Furthermore, the strain dependence of the bandgap is analyzed and shows a linear trend with applied strain. This defect-induced tunable narrow bandgap material has great potential in electronic devices and spintronics applications.

SUBMITTER: Li D

PROVIDER: S-EPMC8587424 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature

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Vacancy-Induced Magnetism in Fluorographene: The Effect of Midgap State.

Li Daozhi D Ma Xiaoyang X Chu Hongwei H Li Ying Y Zhao Shengzhi S Li Dechun D

Molecules (Basel, Switzerland) 20211103 21

Based on density functional theory, we have systematically investigated the geometric, magnetic, and electronic properties of fluorographene with three types of vacancy defects. With uneven sublattice, the partial defect structures are significantly spin-polarized and present midgap electronic states. The magnetic moment is mainly contributed by the adjacent C atoms of vacancy defects. Furthermore, the strain dependence of the bandgap is analyzed and shows a linear trend with applied strain. Thi ...[more]

PMID: 34771073

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