Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 134, Issue 9, Pages 4393-4397Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja211637p
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Funding
- high-performance computer time from AIBN at University of Queensland
- Australian Research Council [LE0882357, DP110101239]
- Queensland Cyber Infrastructure Foundation (QCIF)
- Australian Partnership for Advanced Computing National Facility
- QEII
- Center for Nanophase Materials Sciences by Scientific User Facilities Division, U.S. Department of Energy
- Science Foundation of Ireland [07/IN.1/1945]
- CRANN
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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 electron-rich 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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