Hybrid Graphene/Titania Nanocomposite: Interface Charge Transfer, Hole Doping, and Sensitization for Visible Light Response

被引：250

作者：

Du, Aijun ^{[1
]}

Ng, Yun Hau ^{[3
]}

Bell, Nicholas J. ^{[3
]}

Zhu, Zhonghua ^{[2
]}

Amal, Rose ^{[3
]}

Smith, Sean C. ^{[1
]}

机构：

[1] Univ Queensland, CCMS, AIBN, Brisbane, Qld 4072, Australia

[2] Univ Queensland, Sch Chem Engn, Brisbane, Qld 4072, Australia

[3] Univ New S Wales, ARC Ctr Excellence Funct Nanomat, Sch Chem Sci & Engn, Sydney, NSW 2052, Australia

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2011年 / 2卷 / 08期

基金：

澳大利亚研究理事会;

关键词：

TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; EPITAXIAL GRAPHENE; SOLAR-CELLS; BASIS-SET; FILMS; OXIDE; PHOTOCATALYSIS; SEMICONDUCTOR; SCAFFOLDS;

D O I：

10.1021/jz2002698

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：894 / 899

页数：6

共 41 条

[1] Visible-light photocatalysis in nitrogen-doped titanium oxides [J].

Asahi, R ;

Morikawa, T ;

Ohwaki, T ;

Aoki, K ;

Taga, Y .

SCIENCE, 2001, 293 (5528) :269-271

[2] Electronic confinement and coherence in patterned epitaxial graphene [J].

Berger, Claire ;

Song, Zhimin ;

Li, Xuebin ;

Wu, Xiaosong ;

Brown, Nate ;

Naud, Cecile ;

Mayou, Didier ;

Li, Tianbo ;

Hass, Joanna ;

Marchenkov, Atexei N. ;

Conrad, Edward H. ;

First, Phillip N. ;

de Heer, Wait A. .

SCIENCE, 2006, 312 (5777) :1191-1196

[3] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[4] Effect of on-site Coulomb repulsion term U on the band-gap states of the reduced rutile (110) TiO2 surface [J].

Calzado, Carmen J. ;

Hernandez, Norge Cruz ;

Sanz, Javier Fdez .

PHYSICAL REVIEW B, 2008, 77 (04)

[5] The electronic properties of graphene [J].

Castro Neto, A. H. ;

Guinea, F. ;

Peres, N. M. R. ;

Novoselov, K. S. ;

Geim, A. K. .

REVIEWS OF MODERN PHYSICS, 2009, 81 (01) :109-162

[6] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

[7] Surface transfer p-type doping of epitaxial graphene [J].

Chen, Wei ;

Chen, Shi ;

Qi, Dong Chen ;

Gao, Xing Yu ;

Wee, Andrew Thye Shen .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2007, 129 (34) :10418-10422

[8] Surface transfer hole doping of epitaxial graphene using MoO3 thin film [J].

Chen, Zhenyu ;

Santoso, Iman ;

Wang, Rui ;

Xie, Lan Fei ;

Mao, Hong Ying ;

Huang, Han ;

Wang, Yu Zhan ;

Gao, Xing Yu ;

Chen, Zhi Kuan ;

Ma, Dongge ;

Wee, Andrew Thye Shen ;

Chen, Wei .

APPLIED PHYSICS LETTERS, 2010, 96 (21)

[9] Charge neutrality and band-gap tuning of epitaxial graphene on SiC by molecular doping [J].

Coletti, C. ;

Riedl, C. ;

Lee, D. S. ;

Krauss, B. ;

Patthey, L. ;

von Klitzing, K. ;

Smet, J. H. ;

Starke, U. .

PHYSICAL REVIEW B, 2010, 81 (23)

[10] Electronic Functionality in Graphene-Based Nanoarchitectures: Discovery and Design via First-Principles Modeling [J].

Du, Aijun ;

Smith, Sean C. .

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2011, 2 (02) :73-80

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