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Title: Electronic properties and carrier mobilities of 6,6,12-graphyne nanoribbons

Structures, stabilities, electronic properties and carrier mobilities of 6,6,12-graphyne nanoribbons (GyNRs) with armchair and zigzag edges are investigated using the self-consistent field crystal orbital method based on density functional theory. It is found that the 1D GyNRs are more stable than the 2D 6,6,12-graphyne sheet in the view of the Gibbs free energy. The stabilities of these GyNRs decrease as their widths increase. The calculated band structures show that all these GyNRs are semiconductors and that dependence of band gaps on the ribbon width is different from different types of the GyNRs. The carrier mobility was calculated based on the deformation theory and effective mass approach. It is found that the carrier mobilities of these GyNRs can reach the order of 10{sup 5} cm{sup 2} V {sup –1}s{sup –1} at room temperature and are comparable to those of graphene NRs. Moreover, change of the mobilities with change of the ribbon width is quite different from different types of the GyNRs.
Authors:
;  [1] ;  [2]
  1. College of Chemistry, Beijing Normal University, Beijing, 100875 (China)
  2. Key Laboratory of Energy Sources and Chemical Engineering, Ningxia University, Yinchuan, Ningxia 750021 (China)
Publication Date:
OSTI Identifier:
22492261
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 5; Journal Issue: 7; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; 36 MATERIALS SCIENCE; CARRIER MOBILITY; COMPARATIVE EVALUATIONS; CRYSTALS; DEFORMATION; DENSITY FUNCTIONAL METHOD; FREE ENTHALPY; GRAPHENE; MASS; NANOSTRUCTURES; PHASE STABILITY; SELF-CONSISTENT FIELD; SEMICONDUCTOR MATERIALS; SHEETS; TEMPERATURE RANGE 0273-0400 K