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Metastable interlayer Frenkel pair defects in black phosphorus
Kripalani, Devesh R.1,2; Cai, Yongqing3; Xue, Ming2; Zhou, Kun1
2019-12-23
Source PublicationPHYSICAL REVIEW B
ISSN2469-9950
Volume100Issue:22Pages:224107
Abstract

The low formation energy of atomic vacancies in black phosphorus allows it to serve as an ideal prototypical system for exploring the dynamics of interlayer interstitial-vacancy (I-V) pairs (i.e., Frenkel defects) which account for Wigner energy release. Based on a few-layer model of black phosphorus, we conduct discrete geometry analysis and investigate the structural dynamics of intimate interlayer Frenkel pairs from first-principles calculations. We reveal a highly metastable I-V pair state driven by anisotropic dipolelike strain fields which can build strong connections between neighboring layers. In the two-dimensional limit (monolayer), the intimate I-V pair exhibits a relatively low formation energy of 1.54 eV and is energetically favored over its isolated constituents by up to 1.68 eV. The barrier for annihilation of the Frenkel pair is 1.46 eV in the bilayer, which is remarkably higher than that of similar defects in graphite. The findings reported in this work suggest that there exist rich bridging pathways in black phosphorus, leading to stable dimensional reduction and structural condensation on exposure to moderate electron excitation or thermal annealing. This study paves the way for creating novel dimensional-hybrid polymorphs of phosphorus via the introduction of such metastable interlayer I-V pair defects.

DOI10.1103/PhysRevB.100.224107
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaMaterials Science ; Physics
WOS SubjectMaterials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
WOS IDWOS:000504435500002
PublisherAMER PHYSICAL SOCONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844
Scopus ID2-s2.0-85077496912
Fulltext Access
Citation statistics
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorCai, Yongqing; Zhou, Kun
Affiliation1.School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore, 639798, Singapore
2.Infineon Technologies Asia Pacific Pte Ltd, Singapore, 349282, Singapore
3.Joint Key Laboratory of the Ministry of Education, Institute of Applied Physics and Materials Engineering, University of Macau, Taipa, Macao
Corresponding Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Recommended Citation
GB/T 7714
Kripalani, Devesh R.,Cai, Yongqing,Xue, Ming,et al. Metastable interlayer Frenkel pair defects in black phosphorus[J]. PHYSICAL REVIEW B, 2019, 100(22), 224107.
APA Kripalani, Devesh R.., Cai, Yongqing., Xue, Ming., & Zhou, Kun (2019). Metastable interlayer Frenkel pair defects in black phosphorus. PHYSICAL REVIEW B, 100(22), 224107.
MLA Kripalani, Devesh R.,et al."Metastable interlayer Frenkel pair defects in black phosphorus".PHYSICAL REVIEW B 100.22(2019):224107.
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