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,...
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doaj-2a79fae528d948bdb87218afa453c60b2020-11-24T23:39:16ZengAIP Publishing LLCAIP Advances2158-32262014-08-0148087129087129-1010.1063/1.4893771025408ADVEnergy band modulation of graphane by hydrogen-vacancy chains: A first-principles studyBi-Ru Wu0Chih-Kai Yang1Department of Natural science, Center for General Education, Chang Gung University, Kueishan 333, Taiwan, ROCGraduate Institute of Applied Physics, National Chengchi University, Taipei 11605, Taiwan, ROCWe 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.http://dx.doi.org/10.1063/1.4893771 |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Bi-Ru Wu Chih-Kai Yang |
spellingShingle |
Bi-Ru Wu Chih-Kai Yang Energy band modulation of graphane by hydrogen-vacancy chains: A first-principles study AIP Advances |
author_facet |
Bi-Ru Wu Chih-Kai Yang |
author_sort |
Bi-Ru Wu |
title |
Energy band modulation of graphane by hydrogen-vacancy chains: A first-principles study |
title_short |
Energy band modulation of graphane by hydrogen-vacancy chains: A first-principles study |
title_full |
Energy band modulation of graphane by hydrogen-vacancy chains: A first-principles study |
title_fullStr |
Energy band modulation of graphane by hydrogen-vacancy chains: A first-principles study |
title_full_unstemmed |
Energy band modulation of graphane by hydrogen-vacancy chains: A first-principles study |
title_sort |
energy band modulation of graphane by hydrogen-vacancy chains: a first-principles study |
publisher |
AIP Publishing LLC |
series |
AIP Advances |
issn |
2158-3226 |
publishDate |
2014-08-01 |
description |
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. |
url |
http://dx.doi.org/10.1063/1.4893771 |
work_keys_str_mv |
AT biruwu energybandmodulationofgraphanebyhydrogenvacancychainsafirstprinciplesstudy AT chihkaiyang energybandmodulationofgraphanebyhydrogenvacancychainsafirstprinciplesstudy |
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