Investigation of DFT on the structural and electronic properties of silicene nanoribbons when adsorption of Li, H, Fe

The adsorption of Li, H, and Fe atoms on silicene nanoribbons (SiNRs) is studied with density functional theory. In this paper, we have optimized the structure of silicene nanoribbons upon adsorption of Li, H, and Fe atoms and investigated the bandgap widths of each adsorption system. Then, the elec...

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Bibliographic Details
Main Authors: On, Vo Van, Hung, Nguyen Thanh, Huyen, Dang Thi Khanh, Trinh, Le Thi Phuong, Thuan, Le Vo Phuong
Format: Conference Proceeding
Language:English
Subjects:
Adsorption
Density functional theory
Nanoribbons
Silicene
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Summary:The adsorption of Li, H, and Fe atoms on silicene nanoribbons (SiNRs) is studied with density functional theory. In this paper, we have optimized the structure of silicene nanoribbons upon adsorption of Li, H, and Fe atoms and investigated the bandgap widths of each adsorption system. Then, the electronic properties of the adsorption system are calculated. Our results show that the bandgap expands when adsorption of H gas atom and narrows when Li, Fe gas adsorption. The adsorption of Li and Fe atoms changes pure silicene nanoribbons to show metallic properties and semiconductivity when adsorption of gas atoms. These results open new research directions for new materials for electronic devices.
ISSN:2214-7853
2214-7853
DOI:10.1016/j.matpr.2021.09.479