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 and 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: 4393-4397. doi:10.1021/ja211637p


Author Du, Aijun
Sanvito, Stefano
Li, Zhen
Wang, Dawei
Jiao, Yan
Liao, Ting
Sun, Qiao
Ng, Yun Hau
Zhu, Zhonghua
Amal, Rose
Smith, Sean C.
Title Hybrid graphene and graphitic carbon nitride nanocomposite: Gap opening, electron-hole puddle, interfacial charge transfer, and enhanced visible light response
Journal name Journal of the American Chemical Society   Check publisher's open access policy
ISSN 0002-7863
1520-5126
Publication date 2012-03-01
Sub-type Article (original research)
DOI 10.1021/ja211637p
Volume 134
Issue 9
Start page 4393
End page 4397
Total pages 5
Place of publication Washigton, DC, United States
Publisher American Chemical Society
Collection year 2013
Language eng
Formatted 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.
Keyword Scanning Tunneling Microscopy
Total Energy Calculations
Hexagonal Boron Nitride
Augmented Wave Method
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

 
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