Hybrid graphene/titania nanocomposite: Interface charge transfer, hole doping, and sensitization for visible light response

Du, Aijun, Ng, Yun Hau, Bell, Nicholas J., Zhu, Zhonghua, Amal, Rose and Smith, Sean C. (2011) Hybrid graphene/titania nanocomposite: Interface charge transfer, hole doping, and sensitization for visible light response. Journal of Physical Chemistry Letters, 2 8: 894-899. doi:10.1021/jz2002698


Author Du, Aijun
Ng, Yun Hau
Bell, Nicholas J.
Zhu, Zhonghua
Amal, Rose
Smith, Sean C.
Title Hybrid graphene/titania nanocomposite: Interface charge transfer, hole doping, and sensitization for visible light response
Journal name Journal of Physical Chemistry Letters   Check publisher's open access policy
ISSN 1948-7185
Publication date 2011-04-21
Sub-type Article (original research)
DOI 10.1021/jz2002698
Volume 2
Issue 8
Start page 894
End page 899
Total pages 6
Place of publication Washington, DC, United States
Publisher American Chemical Society
Collection year 2012
Language eng
Abstract We demonstrated for the first time by large-scale ab initio calculations that a graphene/titania interface in the ground electronic state forms a charge-transfer complex due to the large difference of work functions between graphene and titania, leading to substantial hole doping in graphene. Interestingly, electrons in the upper valence band can be directly excited from graphene to the conduction band, that is, the 3d orbitals of titania, under visible light irradiation. This should yield well-separated electron−hole pairs, with potentially high photocatalytic or photovoltaic performance in hybrid graphene and titania nanocomposites. Experimental wavelength-dependent photocurrent generation of the graphene/titania photoanode demonstrated noticeable visible light response and evidently verified our ab initio prediction.
Keyword Total energy calculations
Augmented wave method
Epitaxial graphene
Solar cells
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2012 Collection
Australian Institute for Bioengineering and Nanotechnology Publications
 
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