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Title: Electronic Bandgap and Edge Reconstruction in Phosphorene Materials

Single-layer black phosphorous (BP), or phosphorene, is a highly-anisotropic two-dimensional elemental material possessing promising semiconductor properties for flexible electronics. However, the direct bandgap of single-layer black phosphorus predicted theoretically has not been directly measured, and the properties of its edges have not been considered in detail. Here we report atomic scale electronic variation related to strain-induced anisotropic deformation of the puckered honeycomb structure of freshly cleaved black phosphorus using a highresolved scanning tunneling spectroscopy (STS) survey along the light (x) and heavy (y) effective mass directions. Through a combination of STS measurements and first-principles calculations, a model for edge reconstruction is also determined. The reconstruction is shown to self-passivate any dangling bond by switching the oxidation state of phosphorous from +3 to +5.
Authors:
 [1] ;  [2] ;  [2] ;  [3] ;  [1] ;  [4]
  1. Rensselaer Polytechnic Inst., Troy, NY (United States). Dept. of Physics, Applied Physics, and Astronomy
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computer Science and Mathematics Division
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS); Huazhong Univ. of Science and Technology, Wuhan (China). School of Physics
Publication Date:
OSTI Identifier:
1286766
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Nano Letters
Additional Journal Information:
Journal Volume: 14; Journal Issue: 11; Journal ID: ISSN 1530-6984
Publisher:
American Chemical Society
Research Org:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE Phosphorene; density functional theory; direct bandgap; monatomic step edges; scanning tunneling microscopy/spectroscopy; self-passivation