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Title: Mechanical properties of phosphorene nanoribbons and oxides

Mechanical properties of phosphorene nanoribbons and oxides are investigated by using density functional theory. It is found that the ideal strength of nanoribbon decreases in comparison with that of 2D phosphorene. The Young's modulus of armchair nanoribbon has a remarkable size effect because of the edge relaxations. The analysis of the stress-strain relation indicates that, owing to chemisorbed oxygen atoms, the ideal strength and Young's modulus of 2D phosphorene oxide are greatly reduced along the zigzag direction, especially upon high oxidation ratios. In addition, strain and oxidation have significant impacts on phonon dispersion.
Authors:
 [1] ;  [2] ;  [3]
  1. Department of Earth and Environmental Engineering, Columbia University, New York, New York 10027 (United States)
  2. International Center for Applied Mechanics, SV Laboratory, School of Aerospace, Xi'an Jiaotong University, Xi'an 710049 (China)
  3. (United States)
Publication Date:
OSTI Identifier:
22493059
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 118; Journal Issue: 23; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CHEMISORPTION; DENSITY FUNCTIONAL METHOD; NANOSTRUCTURES; OXIDATION; OXIDES; OXYGEN; PHONONS; RELAXATION; STRAINS; STRESSES; YOUNG MODULUS