Modeling of Nanoscale Morphology of Regioregular Poly(3-hexylthiophene) on a ZnO (10(1)over-bar0) Surface

被引：31

作者：

Dag, S. ^{[1
]}

Wang, Lin-Wang ^{[1
]}

机构：

[1] Univ Calif Berkeley, Lawrence Berkeley Lab, Computat Res Div, Sci Comp Grp, Berkeley, CA 94720 USA

来源：

NANO LETTERS | 2008年 / 8卷 / 12期

关键词：

D O I：

10.1021/nl801700s

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We report detailed ab initio calculations of poly(3-hexylthiophene) (P3HT) on top of a ZnO (10 (1) over bar0) surface. We studied different absorption sites and orientations. We found that the P3HT chain prefers to lay along the dimer row direction of the ZnO surface. We also found strong coupling between the P3HT molecule and the ZnO substrate in the conduction band states, while minimum coupling in the valence band states.

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页码：4185 / 4190

页数：6

相关论文

共 32 条

[1] Influence of thermal fluctuations on interfacial electron transfer in functionalized TiO2 semiconductors [J].

Abuabara, SG ;

Rego, LGC ;

Batista, VS .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (51) :18234-18242

[2] Ultrafast photoinduced charge separation dynamics in polythiophene/SnO2 nanocomposites [J].

Ai, Xin ;

Anderson, Neil ;

Guo, Jianchang ;

Kowalik, Janusz ;

Tolbert, Laren M. ;

Lian, Tianquan .

JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (50) :25496-25503

[3] Density functional study on a light-harvesting carotenoid-porphyrin-C60 molecular triad [J].

Baruah, Tunna ;

Pederson, Mark R. .

JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (16)

[4]

Brabec CJ, 2001, ADV FUNCT MATER, V11, P15, DOI 10.1002/1616-3028(200102)11:1<15::AID-ADFM15>3.0.CO

[5]

2-A

[6] Orientation of regioregular poly(3-hexylthiophene) by directional solidification: A simple method to reveal the semicrystalline structure of a conjugated polymer [J].

Brinkmann, M ;

Wittmann, JC .

ADVANCED MATERIALS, 2006, 18 (07) :860-+

[7] Conjugated polymer photovoltaic cells [J].

Coakley, KM ;

McGehee, MD .

CHEMISTRY OF MATERIALS, 2004, 16 (23) :4533-4542

[8] Surface structure of (1010) and (1120) surfaces of ZnO with density functional theory and atomistic simulation [J].

Cooke, DJ ;

Marmier, A ;

Parker, SC .

JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (15) :7985-7991

[9] Time-domain ab initio study of charge relaxation and recombination in dye-sensitized TiO2 [J].

Duncan, Walter R. ;

Craig, Colleen F. ;

Prezhdo, Oleg V. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2007, 129 (27) :8528-8543

[10] General route to vertical ZnO nanowire arrays using textured ZnO seeds [J].

Greene, LE ;

Law, M ;

Tan, DH ;

Montano, M ;

Goldberger, J ;

Somorjai, G ;

Yang, PD .

NANO LETTERS, 2005, 5 (07) :1231-1236

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