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, & Smith, Sean C. (2011) Hybrid graphene/titania nanocomposite : interface charge transfer, hole doping, and sensitization for visible light response. The Journal of Physical Chemistry Letters, 2(8), pp. 894-899.

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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.

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148 citations in Scopus
144 citations in Web of Science®
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ID Code: 58940
Item Type: Journal Article
Refereed: Yes
Keywords: graphene; titania; first-principle modeling; charge transfer; interface; visible light response; hole doping
DOI: 10.1021/jz2002698
ISSN: 1948-7185
Subjects: Australian and New Zealand Standard Research Classification > ENGINEERING (090000)
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Deposited On: 10 Apr 2013 22:08
Last Modified: 12 Jul 2013 01:35

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