Electronic Properties of Linear and Cyclic Boron Nanoribbons from Thermally-Assisted-Occupation Density Functional Theory

Abstract It remains rather difficult for traditional computational methods to reliably predict the properties of nanosystems, especially for those possessing pronounced radical character. Accordingly, in this work, we adopt the recently formulated thermally-assisted-occupation density functional the...

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Autores principales:	Sonai Seenithurai, Jeng-Da Chai
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2019
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/309a557cca4648fa8abe22bb37994944
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spelling	oai:doaj.org-article:309a557cca4648fa8abe22bb379949442021-12-02T15:08:58ZElectronic Properties of Linear and Cyclic Boron Nanoribbons from Thermally-Assisted-Occupation Density Functional Theory10.1038/s41598-019-48560-z2045-2322https://doaj.org/article/309a557cca4648fa8abe22bb379949442019-08-01T00:00:00Zhttps://doi.org/10.1038/s41598-019-48560-zhttps://doaj.org/toc/2045-2322Abstract It remains rather difficult for traditional computational methods to reliably predict the properties of nanosystems, especially for those possessing pronounced radical character. Accordingly, in this work, we adopt the recently formulated thermally-assisted-occupation density functional theory (TAO-DFT) to study two-atom-wide linear boron nanoribbons l-BNR[2,n] and two-atom-wide cyclic boron nanoribbons c-BNR[2,n], which exhibit polyradical character when the n value (i.e., the number of boron atoms along the length of l-BNR[2,n] or the circumference of c-BNR[2,n]) is considerably large. We calculate various electronic properties associated with l-BNR[2,n] and c-BNR[2,n], with n ranging from 6 to 100. Our results show that l-BNR[2,n] and c-BNR[2,n] have singlet ground states for all the n values examined. The electronic properties of c-BNR[2,n] exhibit more pronounced oscillatory patterns than those of l-BNR[2,n] when n is small, and converge to the respective properties of l-BNR[2,n] when n is sufficiently large. The larger the n values, the stronger the static correlation effects that originate from the polyradical nature of these ribbons. Besides, the active orbitals are found to be delocalized along the length of l-BNR[2,n] or the circumference of c-BNR[2,n]. The analysis of the size-dependent electronic properties indicates that l-BNR[2,n] and c-BNR[2,n] can be promising for nanoelectronic devices.Sonai SeenithuraiJeng-Da ChaiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 9, Iss 1, Pp 1-12 (2019)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Sonai Seenithurai Jeng-Da Chai Electronic Properties of Linear and Cyclic Boron Nanoribbons from Thermally-Assisted-Occupation Density Functional Theory
description	Abstract It remains rather difficult for traditional computational methods to reliably predict the properties of nanosystems, especially for those possessing pronounced radical character. Accordingly, in this work, we adopt the recently formulated thermally-assisted-occupation density functional theory (TAO-DFT) to study two-atom-wide linear boron nanoribbons l-BNR[2,n] and two-atom-wide cyclic boron nanoribbons c-BNR[2,n], which exhibit polyradical character when the n value (i.e., the number of boron atoms along the length of l-BNR[2,n] or the circumference of c-BNR[2,n]) is considerably large. We calculate various electronic properties associated with l-BNR[2,n] and c-BNR[2,n], with n ranging from 6 to 100. Our results show that l-BNR[2,n] and c-BNR[2,n] have singlet ground states for all the n values examined. The electronic properties of c-BNR[2,n] exhibit more pronounced oscillatory patterns than those of l-BNR[2,n] when n is small, and converge to the respective properties of l-BNR[2,n] when n is sufficiently large. The larger the n values, the stronger the static correlation effects that originate from the polyradical nature of these ribbons. Besides, the active orbitals are found to be delocalized along the length of l-BNR[2,n] or the circumference of c-BNR[2,n]. The analysis of the size-dependent electronic properties indicates that l-BNR[2,n] and c-BNR[2,n] can be promising for nanoelectronic devices.
format	article
author	Sonai Seenithurai Jeng-Da Chai
author_facet	Sonai Seenithurai Jeng-Da Chai
author_sort	Sonai Seenithurai
title	Electronic Properties of Linear and Cyclic Boron Nanoribbons from Thermally-Assisted-Occupation Density Functional Theory
title_short	Electronic Properties of Linear and Cyclic Boron Nanoribbons from Thermally-Assisted-Occupation Density Functional Theory
title_full	Electronic Properties of Linear and Cyclic Boron Nanoribbons from Thermally-Assisted-Occupation Density Functional Theory
title_fullStr	Electronic Properties of Linear and Cyclic Boron Nanoribbons from Thermally-Assisted-Occupation Density Functional Theory
title_full_unstemmed	Electronic Properties of Linear and Cyclic Boron Nanoribbons from Thermally-Assisted-Occupation Density Functional Theory
title_sort	electronic properties of linear and cyclic boron nanoribbons from thermally-assisted-occupation density functional theory
publisher	Nature Portfolio
publishDate	2019
url	https://doaj.org/article/309a557cca4648fa8abe22bb37994944
work_keys_str_mv	AT sonaiseenithurai electronicpropertiesoflinearandcyclicboronnanoribbonsfromthermallyassistedoccupationdensityfunctionaltheory AT jengdachai electronicpropertiesoflinearandcyclicboronnanoribbonsfromthermallyassistedoccupationdensityfunctionaltheory
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Electronic Properties of Linear and Cyclic Boron Nanoribbons from Thermally-Assisted-Occupation Density Functional Theory

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