Three-dimensional acetylenic modified graphene for high-performance optoelectronics and topological materials

Abstract Seeking carbon phases with versatile properties is one of the fundamental goals in physics, chemistry, and materials science. Here, based on the first-principles calculations, a family of three-dimensional (3D) graphene networks with abundant and fabulous electronic properties, including ra...

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Autores principales:	Yan Gao, Chengyong Zhong, Shengyuan A. Yang, Kai Liu, Zhong-Yi Lu
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/6bb5b9afc0a248bc8c977372db60fa67
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spelling	oai:doaj.org-article:6bb5b9afc0a248bc8c977372db60fa672021-12-02T16:14:15ZThree-dimensional acetylenic modified graphene for high-performance optoelectronics and topological materials10.1038/s41524-021-00579-52057-3960https://doaj.org/article/6bb5b9afc0a248bc8c977372db60fa672021-07-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00579-5https://doaj.org/toc/2057-3960Abstract Seeking carbon phases with versatile properties is one of the fundamental goals in physics, chemistry, and materials science. Here, based on the first-principles calculations, a family of three-dimensional (3D) graphene networks with abundant and fabulous electronic properties, including rarely reported dipole-allowed truly direct band gap semiconductors with suitable band gaps (1.07–1.87 eV) as optoelectronic/photovoltaic materials and topological nodal-ring semimetals, are proposed through stitching different graphene layers with acetylenic linkages. Remarkably, the optical absorption coefficients in some of those semiconducting carbon allotropes express possibly the highest performance among all of the semiconducting carbon phases known to date. On the other hand, the topological states in those topological nodal-ring semimetals are protected by the time-reversal and spatial symmetry and present nodal rings and nodal helical loops topological patterns. Those newly revealed carbon phases possess low formation energies and excellent thermodynamic stabilities; thus, they not only host a great potential in the application of optoelectronics, photovoltaics, and quantum topological materials etc., but also can be utilized as catalysis, molecule sieves or Li-ion anode materials and so on. Moreover, the approach used here to design novel carbon allotropes may also give more enlightenments to create various carbon phases with different applications.Yan GaoChengyong ZhongShengyuan A. YangKai LiuZhong-Yi LuNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-7 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Yan Gao Chengyong Zhong Shengyuan A. Yang Kai Liu Zhong-Yi Lu Three-dimensional acetylenic modified graphene for high-performance optoelectronics and topological materials
description	Abstract Seeking carbon phases with versatile properties is one of the fundamental goals in physics, chemistry, and materials science. Here, based on the first-principles calculations, a family of three-dimensional (3D) graphene networks with abundant and fabulous electronic properties, including rarely reported dipole-allowed truly direct band gap semiconductors with suitable band gaps (1.07–1.87 eV) as optoelectronic/photovoltaic materials and topological nodal-ring semimetals, are proposed through stitching different graphene layers with acetylenic linkages. Remarkably, the optical absorption coefficients in some of those semiconducting carbon allotropes express possibly the highest performance among all of the semiconducting carbon phases known to date. On the other hand, the topological states in those topological nodal-ring semimetals are protected by the time-reversal and spatial symmetry and present nodal rings and nodal helical loops topological patterns. Those newly revealed carbon phases possess low formation energies and excellent thermodynamic stabilities; thus, they not only host a great potential in the application of optoelectronics, photovoltaics, and quantum topological materials etc., but also can be utilized as catalysis, molecule sieves or Li-ion anode materials and so on. Moreover, the approach used here to design novel carbon allotropes may also give more enlightenments to create various carbon phases with different applications.
format	article
author	Yan Gao Chengyong Zhong Shengyuan A. Yang Kai Liu Zhong-Yi Lu
author_facet	Yan Gao Chengyong Zhong Shengyuan A. Yang Kai Liu Zhong-Yi Lu
author_sort	Yan Gao
title	Three-dimensional acetylenic modified graphene for high-performance optoelectronics and topological materials
title_short	Three-dimensional acetylenic modified graphene for high-performance optoelectronics and topological materials
title_full	Three-dimensional acetylenic modified graphene for high-performance optoelectronics and topological materials
title_fullStr	Three-dimensional acetylenic modified graphene for high-performance optoelectronics and topological materials
title_full_unstemmed	Three-dimensional acetylenic modified graphene for high-performance optoelectronics and topological materials
title_sort	three-dimensional acetylenic modified graphene for high-performance optoelectronics and topological materials
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/6bb5b9afc0a248bc8c977372db60fa67
work_keys_str_mv	AT yangao threedimensionalacetylenicmodifiedgrapheneforhighperformanceoptoelectronicsandtopologicalmaterials AT chengyongzhong threedimensionalacetylenicmodifiedgrapheneforhighperformanceoptoelectronicsandtopologicalmaterials AT shengyuanayang threedimensionalacetylenicmodifiedgrapheneforhighperformanceoptoelectronicsandtopologicalmaterials AT kailiu threedimensionalacetylenicmodifiedgrapheneforhighperformanceoptoelectronicsandtopologicalmaterials AT zhongyilu threedimensionalacetylenicmodifiedgrapheneforhighperformanceoptoelectronicsandtopologicalmaterials
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Three-dimensional acetylenic modified graphene for high-performance optoelectronics and topological materials

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