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Title: Energy band modulation of graphane by hydrogen-vacancy chains: A first-principles study

We investigated a variety of configurations of hydrogen-vacancy chains in graphane by first-principles density functional calculation. We found that graphane with two zigzag H-vacancy chains segregated by one or more H chain is generally a nonmagnetic conductor or has a negligible band gap. However, the same structure is turned into a semiconductor and generates a magnetic moment if either one or both of the vacancy chains are blocked by isolated H atoms. If H-vacancy chains are continuously distributed, the structure is similar to a zigzag graphene nanoribbon embedded in graphane. It was also found that the embedded zigzag graphene nanoribbon is antiferromagnetic, and isolated H atoms left in the 2-chain nanoribbon can tune the band gap and generate net magnetic moments. Similar effects are also obtained if bare carbon atoms are present outside the nanoribbon. These results are useful for designing graphene-based nanoelectronic circuits.
Authors:
 [1] ;  [2]
  1. Department of Natural science, Center for General Education, Chang Gung University, Kueishan 333, Taiwan, ROC (China)
  2. Graduate Institute of Applied Physics, National Chengchi University, Taipei 11605, Taiwan, ROC (China)
Publication Date:
OSTI Identifier:
22299757
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 4; Journal Issue: 8; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ANTIFERROMAGNETISM; CHAINS; DENSITY FUNCTIONAL METHOD; GRAPHENE; HYDROGEN; MAGNETIC MOMENTS; NANOSTRUCTURES; SEMICONDUCTOR MATERIALS