Статья

Hybrid Graphene and Graphitic Carbon Nitride Nanocomposite: Gap Opening, Electron–Hole Puddle, Interfacial Charge Transfer, and Enhanced Visible Light Response

Aijun DuCentre for Computational Molecular Science, Australian Institute for Bioengineering and Nanotechnology (AIBN), The University of Queensland, Queensland 4072, Brisbane, AustraliaStefano SanvitoSchool of Physics and CRANN, Trinity College, Dublin 2, IrelandZhen LiARC Centre of Excellence for Functional Nanomaterials, Australian Institute for Bioengineering and Nanotechnology (AIBN), The University of Queensland, Queensland 4072, Brisbane, AustraliaDawei WangARC Centre of Excellence for Functional Nanomaterials, Australian Institute for Bioengineering and Nanotechnology (AIBN), The University of Queensland, Queensland 4072, Brisbane, AustraliaYan JiaoCentre for Computational Molecular Science, Australian Institute for Bioengineering and Nanotechnology (AIBN), The University of Queensland, Queensland 4072, Brisbane, AustraliaTing LiaoCentre for Computational Molecular Science, Australian Institute for Bioengineering and Nanotechnology (AIBN), The University of Queensland, Queensland 4072, Brisbane, AustraliaQiao SunCentre for Computational Molecular Science, Australian Institute for Bioengineering and Nanotechnology (AIBN), The University of Queensland, Queensland 4072, Brisbane, AustraliaYun Hau NgARC Centre of Excellence for Functional Nanomaterials, School of Chemical Sciences and Engineering, University of New South Wales, Sydney, New South Wales 2052, AustraliaZhonghua ZhuSchool of Chemical Engineering, University of Queensland, Queensland 4072, Brisbane, AustraliaRose AmalARC Centre of Excellence for Functional Nanomaterials, School of Chemical Sciences and Engineering, University of New South Wales, Sydney, New South Wales 2052, AustraliaSean C. SmithCentre for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States

2012en

ABI

Аннотация

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-C(3)N(4)) and electronically active graphene. We find an inhomogeneous planar substrate (g-C(3)N(4)) 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-C(3)N(4) substrate, which alters the electronic properties of both components. In particular, the strong electronic coupling at the graphene/g-C(3)N(4) interface opens a 70 meV gap in g-C(3)N(4)-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-C(3)N(4) is free of dangling bonds, providing an ideal substrate for graphene to sit on. Furthermore, when compared to a pure g-C(3)N(4) monolayer, the hybrid graphene/g-C(3)N(4) complex displays an enhanced optical absorption in the visible region, a promising feature for novel photovoltaic and photocatalytic applications.

Перевод пока недоступен

Идентификаторы

DOI: 10.1021/ja211637p

Цитирования и источники

Цитирований: 3Использованных источников: 0

Показатели — AkademScholar