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Title: Hydrogen and fluorine co-decorated silicene: A first principles study of piezoelectric properties

A low-buckled silicene monolayer being centrosymmetric like graphene, in contrast to a piezoelectric hexagonal boron nitride (h-BN), is not intrinsically piezoelectric. However, based on first principles calculations, we show that chemical co-decoration of hydrogen (H) and fluorine (F) on opposite sides of silicene (i.e., one side is decorated with H, while the other one is with F) breaks the centrosymmetry. Redistributing the charge density due to the electronegativity difference between the atoms, non-centrosymmetric co-decoration induces an out-of-plane dipolar polarization and concomitant piezoelectricity into non-piezoelectric silicene monolayer. Our piezoelectric coefficients are comparable with other known two-dimensional piezoelectric materials (e.g., hydrofluorinated graphene/h-BN) and some bulk semiconductors, such as wurtzite GaN and wurtzite BN. Moreover, because of silicene's lower elastic constants compared to graphene or h-BN, piezoelectric strain constants are found significantly larger than those of hydrofluorinated graphene/h-BN. We also predict that a wide range of band gaps with an average of 2.52‚ÄČeV can be opened in a low-buckled gapless semi-metallic silicene monolayer by co-decoration of H and F atoms on the surface.
Authors:
; ;  [1]
  1. Department of Physics and EHSRC, University of Ulsan, Ulsan 680-749 (Korea, Republic of)
Publication Date:
OSTI Identifier:
22412924
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 22; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; BORON NITRIDES; CHARGE DENSITY; COMPARATIVE EVALUATIONS; ELECTRONEGATIVITY; FLUORINE; GALLIUM NITRIDES; GRAPHENE; HYDROGEN; PIEZOELECTRICITY; POLARIZATION; SEMICONDUCTOR MATERIALS; SILICENE; STRAINS; SURFACES; TWO-DIMENSIONAL SYSTEMS