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Title: Anisotropic ripple deformation in phosphorene

Here, two-dimensional materials tend to become crumpled according to the Mermin-Wagner theorem, and the resulting ripple deformation may significantly influence electronic properties as observed in graphene and MoS 2. Here, we unveil by first-principles calculations a new, highly anisotropic ripple pattern in phosphorene, a monolayer black phosphorus, where compression-induced ripple deformation occurs only along the zigzag direction in the strain range up to 10%, but not the armchair direction. This direction-selective ripple deformation mode in phosphorene stems from its puckered structure with coupled hinge-like bonding configurations and the resulting anisotropic Poisson ratio. We also construct an analytical model using classical elasticity theory for ripple deformation in phosphorene under arbitrary strain. The present results offer new insights into the mechanisms governing the structural and electronic properties of phosphorene crucial to its device applications.
Authors:
 [1] ;  [2] ;  [1] ;  [3]
  1. Univ. of New South Wales, Sydney, NSW (Australia)
  2. Jacobs Univ. Bremen, Bremen (Germany)
  3. Univ. of Nevada, Las Vegas, NV (United States)
Publication Date:
Grant/Contract Number:
NA0001982
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry Letters
Additional Journal Information:
Journal Volume: 6; Journal Issue: 9; Journal ID: ISSN 1948-7185
Publisher:
American Chemical Society
Research Org:
Univ. of Nevada, Las Vegas, NV (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; anisotropic ripple deformation; first-principles calculations; phosphorene
OSTI Identifier:
1332442