Emerging novel electronic structure in hydrogen-Arsenene-halogen nanosheets: A computational study

Abstract Based on first-principles calculations including spin-orbit coupling, we investigated the stability and electronic structure of unexplored double-side decorated arsenenes. It has been found that these new double-side decorated arsenenes, which we call “hydrogen-arsenene-halogen (H-As-X, X i...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Ming-Yang Liu, Ze-Yu Li, Qing-Yuan Chen, Yang Huang, Chao Cao, Yao He
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/e9baf99fd9f242088c390d9baae80fd5
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:e9baf99fd9f242088c390d9baae80fd5
record_format	dspace
spelling	oai:doaj.org-article:e9baf99fd9f242088c390d9baae80fd52021-12-02T16:08:20ZEmerging novel electronic structure in hydrogen-Arsenene-halogen nanosheets: A computational study10.1038/s41598-017-05233-z2045-2322https://doaj.org/article/e9baf99fd9f242088c390d9baae80fd52017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-05233-zhttps://doaj.org/toc/2045-2322Abstract Based on first-principles calculations including spin-orbit coupling, we investigated the stability and electronic structure of unexplored double-side decorated arsenenes. It has been found that these new double-side decorated arsenenes, which we call “hydrogen-arsenene-halogen (H-As-X, X is halogen)”, are dynamically stable via the phonon dispersion calculations except H-As-F sheets. In particular, all of H-As-X nanosheets are direct band gap semiconductors with a strong dispersion near the Fermi level, which is substantially different from the previous works of double-side decorated arsenenes with zero band gaps. Our results reveal a new route to change the band gap of arsenene from indirect to direct. Furthermore, we also studied bilayer, trilayer, and multilayer H-As-Cl sheets to explore the effects of the layer number. The results indicate that bilayer, trilayer, and multilayer H-As-Cl sheets display novel electronic structure, namely multi-Dirac cones character, and the Dirac character depends sensitively on the layer number. It is noted that the frontier states near the Fermi level are dominantly controlled by the top and bottom layers in trilayer and multilayer H-As-Cl sheets. Our findings may provide the valuable information about the new double-side decorated arsenene sheets in various practical applications in the future.Ming-Yang LiuZe-Yu LiQing-Yuan ChenYang HuangChao CaoYao HeNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-9 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Ming-Yang Liu Ze-Yu Li Qing-Yuan Chen Yang Huang Chao Cao Yao He Emerging novel electronic structure in hydrogen-Arsenene-halogen nanosheets: A computational study
description	Abstract Based on first-principles calculations including spin-orbit coupling, we investigated the stability and electronic structure of unexplored double-side decorated arsenenes. It has been found that these new double-side decorated arsenenes, which we call “hydrogen-arsenene-halogen (H-As-X, X is halogen)”, are dynamically stable via the phonon dispersion calculations except H-As-F sheets. In particular, all of H-As-X nanosheets are direct band gap semiconductors with a strong dispersion near the Fermi level, which is substantially different from the previous works of double-side decorated arsenenes with zero band gaps. Our results reveal a new route to change the band gap of arsenene from indirect to direct. Furthermore, we also studied bilayer, trilayer, and multilayer H-As-Cl sheets to explore the effects of the layer number. The results indicate that bilayer, trilayer, and multilayer H-As-Cl sheets display novel electronic structure, namely multi-Dirac cones character, and the Dirac character depends sensitively on the layer number. It is noted that the frontier states near the Fermi level are dominantly controlled by the top and bottom layers in trilayer and multilayer H-As-Cl sheets. Our findings may provide the valuable information about the new double-side decorated arsenene sheets in various practical applications in the future.
format	article
author	Ming-Yang Liu Ze-Yu Li Qing-Yuan Chen Yang Huang Chao Cao Yao He
author_facet	Ming-Yang Liu Ze-Yu Li Qing-Yuan Chen Yang Huang Chao Cao Yao He
author_sort	Ming-Yang Liu
title	Emerging novel electronic structure in hydrogen-Arsenene-halogen nanosheets: A computational study
title_short	Emerging novel electronic structure in hydrogen-Arsenene-halogen nanosheets: A computational study
title_full	Emerging novel electronic structure in hydrogen-Arsenene-halogen nanosheets: A computational study
title_fullStr	Emerging novel electronic structure in hydrogen-Arsenene-halogen nanosheets: A computational study
title_full_unstemmed	Emerging novel electronic structure in hydrogen-Arsenene-halogen nanosheets: A computational study
title_sort	emerging novel electronic structure in hydrogen-arsenene-halogen nanosheets: a computational study
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/e9baf99fd9f242088c390d9baae80fd5
work_keys_str_mv	AT mingyangliu emergingnovelelectronicstructureinhydrogenarsenenehalogennanosheetsacomputationalstudy AT zeyuli emergingnovelelectronicstructureinhydrogenarsenenehalogennanosheetsacomputationalstudy AT qingyuanchen emergingnovelelectronicstructureinhydrogenarsenenehalogennanosheetsacomputationalstudy AT yanghuang emergingnovelelectronicstructureinhydrogenarsenenehalogennanosheetsacomputationalstudy AT chaocao emergingnovelelectronicstructureinhydrogenarsenenehalogennanosheetsacomputationalstudy AT yaohe emergingnovelelectronicstructureinhydrogenarsenenehalogennanosheetsacomputationalstudy
_version_	1718384567680761856

Emerging novel electronic structure in hydrogen-Arsenene-halogen nanosheets: A computational study

Ejemplares similares