Dumbbell configuration of silicon adatom defects on silicene nanoribbons
Abstract Using density functional theory (DFT), we performed theoretical investigation on structural, energetic, electronic, and magnetic properties of pure armchair silicene nanoribbons with edges terminated with hydrogen atoms (ASiNRs:H), and the absorptions of silicon (Si) atom(s) on the top of A...
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Nature Portfolio
2021-07-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-021-93465-5 |
| _version_ | 1819202140670787584 |
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| author | Huynh Anh Huy Quoc Duy Ho Truong Quoc Tuan Ong Kim Le Nguyen Le Hoai Phuong |
| author_facet | Huynh Anh Huy Quoc Duy Ho Truong Quoc Tuan Ong Kim Le Nguyen Le Hoai Phuong |
| author_sort | Huynh Anh Huy |
| collection | DOAJ |
| description | Abstract Using density functional theory (DFT), we performed theoretical investigation on structural, energetic, electronic, and magnetic properties of pure armchair silicene nanoribbons with edges terminated with hydrogen atoms (ASiNRs:H), and the absorptions of silicon (Si) atom(s) on the top of ASiNRs:H. The calculated results show that Si atoms prefer to adsorb on the top site of ASiNRs:H and form the single- and/or di-adatom defects depending on the numbers. Si absorption defect(s) change electronic and magnetic properties of ASiNRs:H. Depending on the adsorption site the band gap of ASiNRs:H can be larger or smaller. The largest band gap of 1 Si atom adsorption is 0.64 eV at site 3, the adsorption of 2 Si atoms has the largest band gap of 0.44 eV at site 1-D, while the adsorption at sites5 and 1-E turn into metallic. The formation energies of Si adsorption show that adatom defects in ASiNRs:H are more preferable than pure ASiNRs:H with silicon atom(s). 1 Si adsorption prefers to be added on the top site of a Si atom and form a single-adatom defect, while Si di-adatom defect has lower formation energy than the single-adatom and the most energetically favorable adsorption is at site 1-F. Si adsorption atoms break spin-degeneracy of ASiNRs:H lead to di-adatom defect at site 1-G has the highest spin moment. Our results suggest new ways to engineer the band gap and magnetic properties silicene materials. |
| first_indexed | 2024-12-23T03:59:17Z |
| format | Article |
| id | doaj.art-28bcbb63d0e44dc9ba83ccd4d8840ffb |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-12-23T03:59:17Z |
| publishDate | 2021-07-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-28bcbb63d0e44dc9ba83ccd4d8840ffb2022-12-21T18:00:46ZengNature PortfolioScientific Reports2045-23222021-07-011111610.1038/s41598-021-93465-5Dumbbell configuration of silicon adatom defects on silicene nanoribbonsHuynh Anh Huy0Quoc Duy Ho1Truong Quoc Tuan2Ong Kim Le3Nguyen Le Hoai Phuong4Department of Physics, School of Education, Can Tho UniversityFaculty of General Sciences, Can Tho University of TechnologyDepartment of Physics, College of Natural Sciences, Can Tho UniversityDepartment of Physics, College of Natural Sciences, Can Tho UniversityFaculty of Basic, Tay Do UniversityAbstract Using density functional theory (DFT), we performed theoretical investigation on structural, energetic, electronic, and magnetic properties of pure armchair silicene nanoribbons with edges terminated with hydrogen atoms (ASiNRs:H), and the absorptions of silicon (Si) atom(s) on the top of ASiNRs:H. The calculated results show that Si atoms prefer to adsorb on the top site of ASiNRs:H and form the single- and/or di-adatom defects depending on the numbers. Si absorption defect(s) change electronic and magnetic properties of ASiNRs:H. Depending on the adsorption site the band gap of ASiNRs:H can be larger or smaller. The largest band gap of 1 Si atom adsorption is 0.64 eV at site 3, the adsorption of 2 Si atoms has the largest band gap of 0.44 eV at site 1-D, while the adsorption at sites5 and 1-E turn into metallic. The formation energies of Si adsorption show that adatom defects in ASiNRs:H are more preferable than pure ASiNRs:H with silicon atom(s). 1 Si adsorption prefers to be added on the top site of a Si atom and form a single-adatom defect, while Si di-adatom defect has lower formation energy than the single-adatom and the most energetically favorable adsorption is at site 1-F. Si adsorption atoms break spin-degeneracy of ASiNRs:H lead to di-adatom defect at site 1-G has the highest spin moment. Our results suggest new ways to engineer the band gap and magnetic properties silicene materials.https://doi.org/10.1038/s41598-021-93465-5 |
| spellingShingle | Huynh Anh Huy Quoc Duy Ho Truong Quoc Tuan Ong Kim Le Nguyen Le Hoai Phuong Dumbbell configuration of silicon adatom defects on silicene nanoribbons Scientific Reports |
| title | Dumbbell configuration of silicon adatom defects on silicene nanoribbons |
| title_full | Dumbbell configuration of silicon adatom defects on silicene nanoribbons |
| title_fullStr | Dumbbell configuration of silicon adatom defects on silicene nanoribbons |
| title_full_unstemmed | Dumbbell configuration of silicon adatom defects on silicene nanoribbons |
| title_short | Dumbbell configuration of silicon adatom defects on silicene nanoribbons |
| title_sort | dumbbell configuration of silicon adatom defects on silicene nanoribbons |
| url | https://doi.org/10.1038/s41598-021-93465-5 |
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