Electronic and Optical Properties of O-Terminated Armchair Graphene Nanoribbons |
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| Authors: | Dao-bang Lu Chang-geng Luo Yu-ling Song Qun-na Pan Chun-ying Pu |
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| Affiliation: | 1.College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China2.Henan Engineering Laboratory of Petroleum Equipment Intelligent Control, Nanyang 473061, China |
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| Abstract: | The structure, electromagnetic and optical properties of the O-terminated graphene nanorib-bons with armchair edge are studied using first-principles theory. The results show that the O-terminated armchair edge are more stable than the H-terminated ribbons and show metal-lic character. Spin-polarized calculations reveal that the antiferromagnetic state are more stable than the ferromagnetic state. The energy band and density of states analyses show that the O-terminated armchair edge are antiferromagnetic semiconductors. Because of the terminated O atoms, the dielectric function has an evident red shift and the first peak is the strongest with its main contribution derived from the highest valence band. The peaks of the dielectric function, re ection, absorption, energy loss are related to the transition of electrons. Our results suggest that the O-terminated graphene nanoribbons have potential applications in nanoelectronics, opto-electric devices. |
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| Keywords: | First-principles Electronic properties Optical properties O termination Graphene nanoribbons |
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