Quantum-Chemical Insights into the Prediction of Charge Transport Parameters for a Naphthalenetetracarboxydiimide-Based Copolymer with Enhanced Electron Mobility

被引：96

作者：

Fazzi, Daniele ^{[1
]}

Caironi, Mario ^{[1
]}

Castiglioni, Chiara ^{[1
,2
]}

机构：

[1] Ist Italiano Tecnol, Ctr Nano Sci & Technol PoliMi, I-20133 Milan, Italy

[2] Politecn Milan, Dipartimento Chim Mat & Ingn Chim CMIC G Natta, I-20133 Milan, Italy

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2011年 / 133卷 / 47期

关键词：

FIELD-EFFECT TRANSISTORS; POLYMER; SEMICONDUCTORS; INJECTION; OLIGOMERS; DISORDER; TEXTURE; DESIGN;

D O I：

10.1021/ja208824d

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Theoretical modeling has been applied to study the charge transport (CT) parameters of a high-electron-mobility (n-type) naphthalenetetracarboxydiimide copolymer that was recently synthesized and tested for organic field-effect transistor applications. To understand the physicochemical characteristics of such a material, the intra- and intermolecular CT properties of holes and electrons were investigated using different DFT functionals, evidencing the need of range-separated hybrid functionals to predict key parameters such as the hole and electron reorganization energies. Our calculations revealed clear differences between hole- and electron-charging processes, providing fundamental elements for the rationalization of their transport.

引用

页码：19056 / 19059

页数：4

共 60 条

[1] Silaindacenodithiophene Semiconducting Polymers for Efficient Solar Cells and High-Mobility Ambipolar Transistors [J].

Ashraf, Raja Shahid ;

Chen, Zhuoying ;

Leem, Dong Seok ;

Bronstein, Hugo ;

Zhang, Weimin ;

Schroeder, Bob ;

Geerts, Yves ;

Smith, Jeremy ;

Watkins, Scott ;

Anthopoulos, Thomas D. ;

Sirringhaus, Henning ;

de Mello, John C. ;

Heeney, Martin ;

McCulloch, Iain .

CHEMISTRY OF MATERIALS, 2011, 23 (03) :768-770

[2] Charge Injection Engineering of Ambipolar Field-Effect Transistors for High-Performance Organic Complementary Circuits [J].

Baeg, Kang-Jun ;

Kim, Juhwan ;

Khim, Dongyoon ;

Caironi, Mario ;

Kim, Dong-Yu ;

You, In-Kyu ;

Quinn, Jordan R. ;

Facchetti, Antonio ;

Noh, Yong-Young .

ACS APPLIED MATERIALS & INTERFACES, 2011, 3 (08) :3205-3214

[3] Dynamically controlled protein tunneling paths in photosynthetic reaction centers [J].

Balabin, IA ;

Onuchic, JN .

SCIENCE, 2000, 290 (5489) :114-117

[4] Contemporary issues in electron transfer research [J].

Barbara, PF ;

Meyer, TJ ;

Ratner, MA .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (31) :13148-13168

[5] Density-functional based determination of intermolecular charge transfer properties for large-scale morphologies [J].

Baumeier, Bjoern ;

Kirkpatrick, James ;

Andrienko, Denis .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2010, 12 (36) :11103-11113

[6] A NEW MIXING OF HARTREE-FOCK AND LOCAL DENSITY-FUNCTIONAL THEORIES [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (02) :1372-1377

[7] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[8] Efficient charge injection from a high work function metal in high mobility n-type polymer field-effect transistors [J].

Caironi, M. ;

Newman, C. ;

Moore, J. R. ;

Natali, D. ;

Yan, H. ;

Facchetti, A. ;

Sirringhaus, H. .

APPLIED PHYSICS LETTERS, 2010, 96 (18)

[9] Very Low Degree of Energetic Disorder as the Origin of High Mobility in an n-channel Polymer Semiconductor [J].

Caironi, Mario ;

Bird, Matt ;

Fazzi, Daniele ;

Chen, Zhihua ;

Di Pietro, Riccardo ;

Newman, Christopher ;

Facchetti, Antonio ;

Sirringhaus, Henning .

ADVANCED FUNCTIONAL MATERIALS, 2011, 21 (17) :3371-3381

[10] Naphthalenedicarboximide- vs Perylenedicarboximide-Based Copolymers. Synthesis and Semiconducting Properties in Bottom-Gate N-Channel Organic Transistors [J].

Chen, Zhihua ;

Zheng, Yan ;

Yan, He ;

Facchetti, Antonio .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2009, 131 (01) :8-+

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