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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Main Authors:	Huynh Anh Huy, Quoc Duy Ho, Truong Quoc Tuan, Ong Kim Le, Nguyen Le Hoai Phuong
Format:	article
Language:	EN
Published:	Nature Portfolio 2021
Subjects:	Medicine R Science Q
Online Access:	https://doaj.org/article/28bcbb63d0e44dc9ba83ccd4d8840ffb
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spelling	oai:doaj.org-article:28bcbb63d0e44dc9ba83ccd4d8840ffb2021-12-02T15:33:13ZDumbbell configuration of silicon adatom defects on silicene nanoribbons10.1038/s41598-021-93465-52045-2322https://doaj.org/article/28bcbb63d0e44dc9ba83ccd4d8840ffb2021-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-93465-5https://doaj.org/toc/2045-2322Abstract 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.Huynh Anh HuyQuoc Duy HoTruong Quoc TuanOng Kim LeNguyen Le Hoai PhuongNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-6 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q 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
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.
format	article
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
title	Dumbbell configuration of silicon adatom defects on silicene nanoribbons
title_short	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_sort	dumbbell configuration of silicon adatom defects on silicene nanoribbons
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/28bcbb63d0e44dc9ba83ccd4d8840ffb
work_keys_str_mv	AT huynhanhhuy dumbbellconfigurationofsiliconadatomdefectsonsilicenenanoribbons AT quocduyho dumbbellconfigurationofsiliconadatomdefectsonsilicenenanoribbons AT truongquoctuan dumbbellconfigurationofsiliconadatomdefectsonsilicenenanoribbons AT ongkimle dumbbellconfigurationofsiliconadatomdefectsonsilicenenanoribbons AT nguyenlehoaiphuong dumbbellconfigurationofsiliconadatomdefectsonsilicenenanoribbons
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Dumbbell configuration of silicon adatom defects on silicene nanoribbons

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