Metal-semiconductor transition of graphene nanoribbons with different addends |
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| Authors: | X.W. Zhang B DaiJ.S. Liu G.W. Yang |
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| Affiliation: | a State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang 621010, China
b State Key Laboratory of Optoelectronic Materials and Technologies, Institute of Optoelectronic and Functional Composite Materials, School of Physics Science & Engineering, Sun Yat-Sen University, Guangzhou 510275, China |
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| Abstract: | Using a LCAO method, which is based on spinless sp3 scheme, we have studied the electronic properties of graphene nanoribbons with zigzag edges (ZGNRs) terminated partially by methylene groups. Metal-semiconductor transition is proved when the H atoms at both sides of ZGNRs are partially substituted by methylene groups. Furthermore, when one-third of H atoms are substituted and the distribution of methylenes is symmetric, the band gap comes to about 0.59 eV, which is the widest energy gap in this work. Otherwise, when the addends at both sides are of asymmetric distribution, a band gap of only 0.21 eV is obtained. These results suggest that the addends at the edge of ZGNRs play an important role in modifying the electronic properties. |
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| Keywords: | LCAO Graphene nanoribbon Surpercell Electronic properties |
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