Tuning the ambipolar charge transport properties of N-heteropentacenes by their frontier molecular orbital energy levels | |
Department | OSSO国家重点实验室 |
Liu, Ke1; Song CL(宋承立)2; Zhou, Ye-Cheng1; Zhou, Xing-Yu1; Pan, Xiao-Jun3; Cao, Lu-Ya1; Zhang, Cheng1; Liu, Yu1; Gong, Xiong4; Zhang, Hao-Li1 | |
2015 | |
Source Publication | Journal of Materials Chemistry C |
ISSN | 2050-7526 |
Volume | 3Issue:16Pages:4188-4196 |
Abstract | A combined experimental and theoretical study was carried out to investigate the ambipolar charge transport properties of a series of N-heteropentacenes in organic field-effect transistors (OFETs). Introduction of nitrogen atoms in the core and halogen atoms around the periphery of the pentacene framework can efficiently tune the highest occupied molecular orbitals (HOMOs) of the N-heteropentacenes from −5.18 eV to −5.53 eV and the lowest unoccupied molecular orbitals (LUMOs) from −3.08 eV to −3.69 eV. By lowering their HOMO and LUMO energy levels with respect to the Fermi level of the gold electrode, the transistors of these molecules exhibited a transition from hole-dominant bipolar, to balanced ambipolar, and to electron-dominant bipolar transport characteristics. Meanwhile, with the lowering of the frontier molecular orbital energy levels, the transistors also exhibited a decrease of the electron threshold voltage and an increase of the hole threshold voltage. Charge carrier mobility calculations based on Marcus theory and first principle molecular dynamics were conducted to simulate the carrier transport dynamics. The comparison between experimental and theoretical results revealed that for the given device structure, the ratio of electron and hole mobilities of the ambipolar OFETs was strongly affected by the charge injection barrier. This result provides useful guidelines for future molecular design of ambipolar OFETs. |
Subject Area | 物理化学与绿色催化 |
DOI | 10.1039/c4tc02859g |
Funding Organization | National Basic Research Program of China(973 Program) No. 2012CB933102;National Natural Science Foundation of China (NSFC. 21233001;21190034;21073079;J1103307;21202176);Specialized Research Fund for the Doctoral Program of Higher Education (SRFDP. 20110211130001);the 111 Project |
Indexed By | SCI |
If | 5.066 |
Language | 英语 |
Funding Project | 羰基金属功能材料课题组 |
compositor | 第二作者单位 |
Citation statistics | |
Document Type | 期刊论文 |
Identifier | http://ir.licp.cn/handle/362003/18415 |
Collection | 羰基合成与选择氧化国家重点实验室(OSSO) |
Corresponding Author | Zhang, Hao-Li |
Affiliation | 1.Lanzhou Univ, State Key Lab Appl Organ Chem SKLAOC, Key Lab Special Funct Mat & Struct Design, Coll Chem & Chem Engn,Minist Educ, Lanzhou 730000, Peoples R China 2.Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Oxo Synth & Select Oxidat, Lanzhou 730000, Peoples R China 3.Lanzhou Univ, Sch Phys Sci & Technol, Lanzhou 730000, Peoples R China 4.Univ Akron, Dept Polymer Engn, Coll Polymer Sci & Engn, Akron, OH 44236 USA |
Recommended Citation GB/T 7714 | Liu, Ke,Song CL,Zhou, Ye-Cheng,et al. Tuning the ambipolar charge transport properties of N-heteropentacenes by their frontier molecular orbital energy levels[J]. Journal of Materials Chemistry C,2015,3(16):4188-4196. |
APA | Liu, Ke.,Song CL.,Zhou, Ye-Cheng.,Zhou, Xing-Yu.,Pan, Xiao-Jun.,...&Zhang, Hao-Li.(2015).Tuning the ambipolar charge transport properties of N-heteropentacenes by their frontier molecular orbital energy levels.Journal of Materials Chemistry C,3(16),4188-4196. |
MLA | Liu, Ke,et al."Tuning the ambipolar charge transport properties of N-heteropentacenes by their frontier molecular orbital energy levels".Journal of Materials Chemistry C 3.16(2015):4188-4196. |
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