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Evolution of intrinsic vacancies and prolonged lifetimes of vacancy clusters in black phosphorene
Cai, Yongqing1,2; Chen, Shuai2; Gao, Junfeng3; Zhang, Gang2; Zhang, Yong Wei2
2019-11-21
Source PublicationNanoscale
ISSN2040-3364
Volume11Issue:43Pages:20987-20995
Abstract

Due to the relatively low formation energies and highly mobile characteristics of atomic vacancies in phosphorene, understanding their evolution becomes crucial for its structural integrity, chemical activities and applications. Herein, by combining first-principles calculations and kinetic Monte Carlo simulation, we investigate the time evolution and formation of atomic vacancy clusters from isolated monovacancies (MVs), aiming to uncover the mechanisms of diffusion, annihilation, and reaction of these atomic vacancies. We find that while isolated MVs possess a highly mobile characteristic, they react and form MV pairs which possess much lower mobility and high stability under ambient conditions. We also show that the disappearance of MVs at the edge is quite slow due to the relatively high energy barrier, and as a result, around 80% of MVs remain even after two years under ambient conditions. Our findings on one hand provide useful information for the structural repairing of phosphorene through chemical functionalization of these vacancy clusters, and on the other hand, suggest that these rather stable vacancy clusters may be used as activated catalysts.

DOI10.1039/c9nr06608j
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Materials Science ; Science & Technology - Other Topics ; Physics
WOS SubjectChemistry, Multidisciplinary ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied
WOS IDWOS:000502779900061
PublisherROYAL SOC CHEMISTRYTHOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND
Scopus ID2-s2.0-85074674339
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Citation statistics
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorZhang, Gang; Zhang, Yong Wei
Affiliation1.Joint Key Laboratory of the Ministry of Education, Institute of Applied Physics and Materials Engineering, University of Macau Taipa, Macao
2.Institute of High Performance Computing, A-STAR, 138732, Singapore
3.Key Laboratory of Materials Modification by Laser,Ion and Electron Beams, Dalian University of Technology, Dalian, 116024, China
First Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Recommended Citation
GB/T 7714
Cai, Yongqing,Chen, Shuai,Gao, Junfeng,et al. Evolution of intrinsic vacancies and prolonged lifetimes of vacancy clusters in black phosphorene[J]. Nanoscale, 2019, 11(43), 20987-20995.
APA Cai, Yongqing., Chen, Shuai., Gao, Junfeng., Zhang, Gang., & Zhang, Yong Wei (2019). Evolution of intrinsic vacancies and prolonged lifetimes of vacancy clusters in black phosphorene. Nanoscale, 11(43), 20987-20995.
MLA Cai, Yongqing,et al."Evolution of intrinsic vacancies and prolonged lifetimes of vacancy clusters in black phosphorene".Nanoscale 11.43(2019):20987-20995.
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