Strain and defect engineering on phase transition of monolayer black phosphorene

Yan CHEN, Xiaoyang SHI, Mingjia LI, Yilun LIU*, Hang XIAO*, Xi CHEN

*Corresponding author for this work

Research output: Journal PublicationsJournal Article (refereed)peer-review

8 Citations (Scopus)

Abstract

The phase transition of monolayer black phosphorene (MBP, α-P) to β-P and γ-P is explored by density functional theory (DFT) calculations and molecular dynamics (MD) simulations using reactive force fields. It is found that MBP can convert to a mixed phase of β-P and γ-P under biaxial strain, while the Stone-Wales defect (SW-2) in MBP can serve as an excellent 'phase transition catalyzer', significantly decreasing the critical strain for phase transition and increasing the homogeneity of the phase transition. The biaxial strain state (i.e. the strain components in the armchair and zigzag direction) and loading mode (i.e. the proportional and staged loading) have significant effects on the phase transition of MBP. In general, the phase transition of MBP is driven by the tension strain in the armchair direction, but large tension or compression strain in the zigzag direction can also promote the phase transition. Besides, MBP has a larger fracture strain under staged loading, generating a more uniform phase transition structure. The effects of curvature and SW-2 defect concentration on the phase transition of MBP are also studied, which shows an easier phase transition for a larger curvature and higher SW-2 defect concentration. The systematic results presented herein provide useful insights for designing and tuning the structure of MBP through phase transition facilitated by strain and defect engineering. © 2018 The Royal Society of Chemistry.
Original languageEnglish
Pages (from-to)21832-21843
Number of pages12
JournalPhysical Chemistry Chemical Physics
Volume20
Issue number34
Early online date6 Jun 2018
DOIs
Publication statusPublished - 14 Sept 2018
Externally publishedYes

Bibliographical note

Y. L. gratefully acknowledges the support from the National Natural Science Foundation of China (No. 11572239) and National Key Research and Development Program of China (No. 2016YFB0700300). X. C. gratefully acknowledges the support from the National Natural Science Foundation of China (No. 11372241 and 11572238), ARPA-E (DE-AR0000396) and AFOSR (FA9550-12-1-0159).

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