Anisotropic ripple deformation in phosphorene

Journal Article · Tue Apr 07 00:00:00 EDT 2015 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.5b00522· OSTI ID:1332442

Kou, Liangzhi ^[1]; Ma, Yandong ^[2]; Smith, Sean C. ^[1]; Chen, Changfeng ^[3]

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1. Univ. of New South Wales, Sydney, NSW (Australia)
2. Jacobs Univ. Bremen, Bremen (Germany)
3. Univ. of Nevada, Las Vegas, NV (United States)

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 MoS₂. 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.

• Research Organization: Univ. of Nevada, Las Vegas, NV (United States)
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA)
• Grant/Contract Number: NA0001982
• OSTI ID: 1332442
• Journal Information: Journal of Physical Chemistry Letters, Vol. 6, Issue 9; ISSN 1948-7185
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
anisotropic ripple deformation
first-principles calculations
phosphorene