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李洋,敖铃翊,王强.二维碳材料电子结构与光学性质的第一性原理研究[J].稀有金属材料与工程(英文),2019,48(7):2208~2214.[Li Yang,Ao Lingyi and Wang Qiang.First - principles study of electronic structures and optical properties of two - dimensional carbon materials[J].Rare Metal Materials and Engineering,2019,48(7):2208~2214.]
First - principles study of electronic structures and optical properties of two - dimensional carbon materials
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Received:January 21, 2018  Revised:February 28, 2018
DOI:
Key words: Graphene  Graphdiyne  Electronic structures  Optical properties
Foundation item:中央高校基本科研业务费专项资金(项目号:XDJK2017B043,XDJK2017D016)和中国博士后科学基金资助的课题(项目号:2017M612886)
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Li Yang,Ao Lingyi and Wang Qiang  
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Abstract:
      In this paper, the electronic structures and optical properties of two-dimensional carbonaceous graphene, graphdiyne are studied based on density functional theory (DFT). The results reveal that the graphene is more stable than the graphdiyne. In the vicinity of Fermi level, the electronic states of grapheme and graphdiyne are mainly contributed by the C-2p state. The graphene exhibited better non-linear optical absorption properties and electrical conductivity under the visible light conditions. However, graphdiyne has excellent optical absorption and electrical conductivity in the range of partial infrared light. In addition to the transition from valence-band to conduction-band, there is also the inner-band transition near the Fermi level. The conclusion can provide theoretical basis for the application of two-dimensional carbon material grapheme and graphdiyne in optoelectronic devices and photocatalysi.