Hybrid graphene and graphitic carbon nitride nanocomposite : gap opening, electron–hole puddle, interfacial charge transfer, and enhanced visible light response
Data(s) |
01/03/2012
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Resumo |
Opening up a band gap and finding a suitable substrate material are two big challenges for building graphene-based nanodevices. Using state-of-the-art hybrid density functional theory incorporating long range dispersion corrections, we investigate the interface between optically active graphitic carbon nitride (g-C3N4) and electronically active graphene. We find an inhomogeneous planar substrate (g-C3N4) promotes electronrich and hole-rich regions, i.e., forming a well-defined electron−hole puddle, on the supported graphene layer. The composite displays significant charge transfer from graphene to the g-C3N4 substrate, which alters the electronic properties of both components. In particular, the strong electronic coupling at the graphene/g-C3N4 interface opens a 70 meV gap in g-C3N4-supported graphene, a feature that can potentially allow overcoming the graphene’s band gap hurdle in constructing field effect transistors. Additionally, the 2-D planar structure of g-C3N4 is free of dangling bonds, providing an ideal substrate for graphene to sit on. Furthermore, when compared to a pure g-C3N4 monolayer, the hybrid graphene/g-C3N4 complex displays an enhanced optical absorption in the visible region, a promising feature for novel photovoltaic and photocatalytic applications. |
Identificador | |
Publicador |
American Chemical Society |
Relação |
DOI:10.1021/ja211637p Du, Aijun, Sanvito, Stefano, Li, Zhen, Wang, Dawei, Jiao, Yan, Liao, Ting, Sun, Qiao, Ng, Yun Hau, Zhu, Zhonghua, Amal, Rose, Smith, Sean C., , , & , (2012) Hybrid graphene and graphitic carbon nitride nanocomposite : gap opening, electron–hole puddle, interfacial charge transfer, and enhanced visible light response. Journal of the American Chemical Society, 134(9), pp. 4393-4397. |
Fonte |
School of Chemistry, Physics & Mechanical Engineering; Science & Engineering Faculty |
Palavras-Chave | #030700 THEORETICAL AND COMPUTATIONAL CHEMISTRY #100700 NANOTECHNOLOGY #Scanning Tunneling Microscopy #Total Energy Calculations #Hexagonal Boron Nitride #Augmented Wave Method |
Tipo |
Journal Article |