Hybrid graphene and graphitic carbon nitride nanocomposite : gap opening, electron–hole puddle, interfacial charge transfer, and enhanced visible light response

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.

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Abstract

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.

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188 citations in Web of Science®

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ID Code: 58933
Item Type: Journal Article
Refereed: Yes
Keywords: Scanning Tunneling Microscopy, Total Energy Calculations, Hexagonal Boron Nitride, Augmented Wave Method
DOI: 10.1021/ja211637p
ISSN: 1520-5126
Subjects: Australian and New Zealand Standard Research Classification > CHEMICAL SCIENCE (030000) > THEORETICAL AND COMPUTATIONAL CHEMISTRY (030700)
Australian and New Zealand Standard Research Classification > TECHNOLOGY (100000) > NANOTECHNOLOGY (100700)
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Deposited On: 09 Apr 2013 03:43
Last Modified: 10 Apr 2013 00:47

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