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BC2N monolayers as promising anchoring materials for lithium-sulfur batteries: First-principles insights
Yangfan Shao1,2; Qian Wang1,3; Liang Hu1,3; Hui Pan2,4; Xingqiang Shi1
2019-04-24
Source PublicationCarbon
ISSN0008-6223
Volume149Pages:530-537
Abstract

One of the major challenging issues in lithium-sulfur (Li-S) batteries is that the lithium polysulfides easily dissolve in the electrolyte and shuttle between anode and cathode. To overcome this problem, an ideal anchoring materials is urgent. In the current work, we explore the potential application of BC2N allotropes (approximated by Type-I and Type-II structures) as anchoring materials for Li-S batteries by using first-principles method with van der Waals interaction. Type-I is a direct-bandgap semiconductor, while type-II is semi-metallic due to inversion symmetry of its structure. They show remarkable but not too strong chemical interaction with S8 and Li2Sx clusters and enhanced electrical conductivity. In addition, the introduction of dopants and defects result in semiconductor-to-metal transition on type-I BC2N, and enhancement of binding energies and still keep intact Li2Sx clusters. Our findings demonstrate that defective and doped BC2monolayers are promising anchoring materials for Li-S batteries.

DOI10.1016/j.carbon.2019.04.077
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Materials Science
WOS SubjectChemistry, Physical ; Materials Science, Multidisciplinary
WOS IDWOS:000471602000057
Scopus ID2-s2.0-85065063109
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Cited Times [WOS]:23   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorXingqiang Shi
Affiliation1.Department of Physics,Southern University of Science and Technology,Shenzhen,518055,China
2.Joint Key Laboratory of the Ministry of Education,Institute of Applied Physics and Materials Engineering,University of Macau,China
3.Harbin Institute of Technology,Harbin,150080,China
4.Department of Physics and Chemistry,Faculty of Science and Technology,University of Macau,China
First Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Recommended Citation
GB/T 7714
Yangfan Shao,Qian Wang,Liang Hu,et al. BC2N monolayers as promising anchoring materials for lithium-sulfur batteries: First-principles insights[J]. Carbon,2019,149:530-537.
APA Yangfan Shao,Qian Wang,Liang Hu,Hui Pan,&Xingqiang Shi.(2019).BC2N monolayers as promising anchoring materials for lithium-sulfur batteries: First-principles insights.Carbon,149,530-537.
MLA Yangfan Shao,et al."BC2N monolayers as promising anchoring materials for lithium-sulfur batteries: First-principles insights".Carbon 149(2019):530-537.
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