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Bending-induced phase transition in monolayer black phosphorus
Pan DX; Wang ZQ(王自强); Guo WL; Pan, DX (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China.
Source PublicationCHINESE PHYSICS B
2015-08
Volume24Issue:8Pages:86401
ISSN1674-1056
AbstractBending-induced phase transition in monolayer black phosphorus is investigated through first principles calculations. By wrapping the layer into nanotubes along armchair and zigzag directions with different curvatures, it is found that phase transitions of the tubes occur when radius of curvature is smaller than 5 angstrom in bending along the zigzag direction, while the tubes remain stable along the armchair direction. Small zigzag tubes with odd numbered monolayer unit cells tend to transfer toward armchair-like phases, but the tubes with even numbered monolayer unit cells transfer into new complex bonding structures. The mechanism for the bending-induced phase transition is revealed by the comprehensive analyses of the bending strain energies, electron density distributions, and band structures. The results show significant anisotropic bending stability of black phosphorus and should be helpful for its mechanical cleavage fabrication in large size.
KeywordBending Monolayer Black Phosphorus Phase Transition
DOI10.1088/1674-1056/24/8/086401
URL查看原文
Indexed BySCI ; EI ; CSCD
Language英语
WOS IDWOS:000361906000056
WOS KeywordTOTAL-ENERGY CALCULATIONS ; AUGMENTED-WAVE METHOD ; MOLECULAR-DYNAMICS ; FULLERENE TUBULES ; CARBON NANOTUBES ; BASIS-SET ; METALS
WOS Research AreaPhysics
WOS SubjectPhysics, Multidisciplinary
Funding OrganizationProject supported by the National Natural Science Foundation of China (Grant Nos. 11021262, 11172303, and 11132011) and the National Basic Research Program of China (Grant No. 2012CB937500).
DepartmentLNM固体物理力学
Classification二类/Q2
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/58411
Collection非线性力学国家重点实验室
Corresponding AuthorPan, DX (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China.
Recommended Citation
GB/T 7714
Pan DX,Wang ZQ,Guo WL,et al. Bending-induced phase transition in monolayer black phosphorus[J]. CHINESE PHYSICS B,2015,24(8):86401.
APA Pan DX,王自强,Guo WL,&Pan, DX .(2015).Bending-induced phase transition in monolayer black phosphorus.CHINESE PHYSICS B,24(8),86401.
MLA Pan DX,et al."Bending-induced phase transition in monolayer black phosphorus".CHINESE PHYSICS B 24.8(2015):86401.
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