Structures and electronic states of halogen-terminated graphene nano-flakes |
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| Affiliation: | 1. Department of Energy Engineering, Ulsan National Institute of Science and Technology (UNIST), UNIST-gil 50, Ulsan 689-798, Republic of Korea;2. Department of Chemistry, Ulsan National Institute of Science and Technology (UNIST), UNIST-gil 50, Ulsan 689-798, Republic of Korea;3. Center for Multidimensional Carbon Materials, Institute of Basic Science (IBS), UNIST-gil 50, Ulsan 689-798, Republic of Korea;4. Low Dimensional Carbon Materials, Ulsan National Institute of Science and Technology (UNIST), UNIST-gil 50, Ulsan 689-798, Republic of Korea;1. Department of Physics, Faculty of Science, P. O. Box 9004, King Khalid University, Abha, 61413, Saudi Arabia;2. Department of Chemistry, University of South Dakota, Vermillion, 57069, USA;3. Department of Physics and Earth Science, Jacobs University Bremen, Bremen, Germany;4. Wilhelm-Ostwald-Institute of Physical and Theoretical Chemistry, Leipzig University, Linnéstr. 2, 04103 Leipzig, Germany;1. Department of Chemistry, B. S. Abdur Rahman University, Chennai 600048, India;2. Department of Chemistry, Ravenshaw University, Cuttack 753003, India;3. CSE Division, CSIR-National Metallurgical Laboratory, Jamshedpur 831007, India |
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| Abstract: | Halogen-functionalized graphenes are utilized as electronic devices and energy materials. In the present paper, the effects of halogen-termination of graphene edge on the structures and electronic states of graphene flakes have been investigated by means of density functional theory (DFT) method. It was found that the ionization potential (Ip) and electron affinity of graphene (EA) are blue-shifted by the halogen termination, while the excitation energy is red-shifted. The drastic change showed a possibility as electronic devices such as field-effect transistors. The change of electronic states caused by the halogen termination of graphene edge was discussed on the basis of the theoretical results. |
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| Keywords: | Carbon nano-material DFT Band gap Graphene flake Functionalized graphene |
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