Bending-induced phase transition in monolayer black phosphorus

doi:10.1088/1674-1056/24/8/086401

Abstract

Bending-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 Å 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.

Keywords: bending monolayer black phosphorus phase transition

Received: 23 January 2015
Revised: 30 March 2015
Accepted manuscript online:

PACS:	64.70.Nd	(Structural transitions in nanoscale materials)
	71.15.Nc	(Total energy and cohesive energy calculations)
	71.20.-b	(Electron density of states and band structure of crystalline solids)
	73.63.Fg	(Nanotubes)

Fund:

Project 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).

Corresponding Authors: Pan Dou-Xing
E-mail: pandx@lnm.imech.ac.cn

Cite this article:

Pan Dou-Xing (潘斗兴), Wang Tzu-Chiang (王自强), Guo Wan-Lin (郭万林) Bending-induced phase transition in monolayer black phosphorus 2015 Chin. Phys. B 24 086401

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Bending-induced phase transition in monolayer black phosphorus

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