First-principle study of energy band structure of armchair graphene nanoribbons |
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| Authors: | Fei Ma Zhankui Guo Kewei Xu Paul K. Chu |
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| Affiliation: | 1. State Key Laboratory for Mechanical Behavior of Materials, Xi''an Jiaotong University, Xi’an, Shaanxi 710049, China;2. Department of Physics and Materials Science, City University of Hong Kong, Tat Chee Avenue, Kowloon, Hong Kong, China;3. Department of Physics and Opt-electronic Engineering, Xi''an University of Arts and Science, Xi’an, Shaanxi 710065, China;1. Department of Physics, Azarbaijan Shahid Madani University, 53714-161, Tabriz, Iran;2. Institute for Advanced studies in Basic Sciences (IASBS), Zanjan 45137-66731, Iran;3. Research Institute for Applied Physics and Astronomy, University of Tabriz, Tabriz 51665-163, Iran;4. School of Electrical, Electronic and Computer Engineering; The University of Western Australia, Crawley, WA 6009, Australia;1. Center for Microtechnologies, Chemnitz University of Technology, 09126 Chemnitz, Germany;2. Fraunhofer Institute for Electronic Nano Systems, 09126 Chemnitz, Germany;1. Division of Computational Nanoscience, Physics Department, College of Science, University of Sulaimani, Sulaimani 46001, Kurdistan Region, Iraq;2. Computer Engineering Department, College of Engineering, Komar University of Science and Technology, Sulaimani 46001, Kurdistan Region, Iraq;3. Science Institute, University of Iceland, Dunhaga 3, IS-107 Reykjavik, Iceland |
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| Abstract: | ![]()
First-principle calculation is carried out to study the energy band structure of armchair graphene nanoribbons (AGNRs). Hydrogen passivation is found to be crucial to convert the indirect band gaps into direct ones as a result of enhanced interactions between electrons and nuclei at the edge boundaries, as evidenced from the shortened bond length as well as the increased differential charge density. Ribbon width usually leads to the oscillatory variation of band gaps due to quantum confinement no matter hydrogen passivated or not. Mechanical strain may change the crystal symmetry, reduce the overlapping integral of C–C atoms, and hence modify the band gap further, which depends on the specific ribbon width sensitively. In practical applications, those effects will be hybridized to determine the energy band structure and subsequently the electronic properties of graphene. The results can provide insights into the design of carbon-based devices. |
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