From electronic excited state theory to the property predictions of organic optoelectronic materials
文献类型：期刊论文
| 作者 | Shuai ZhiGang1; Xu Wei2; Peng Qian2; Geng Hua2 |
| 刊名 | SCIENCE CHINA-CHEMISTRY
 |
| 出版日期 | 2013-09-01 |
| 卷号 | 56期号:9页码:1277-1284 |
| 关键词 | Electron Dynamics Methods Statistical Physics Approaches Light-emitting Efficiency Charge Mobility Exciton Diffusion |
| ISSN号 | 1674-7291 |
| DOI | 10.1007/s11426-013-4916-7 |
| 英文摘要 | We introduce here a work package for a National Natural Science Foundation of China Major Project. We propose to develop computational methodology starting from the theory of electronic excitation processes to predicting the opto-electronic property for organic materials, in close collaborations with experiments. Through developing methods for the electron dynamics, considering superexchange electronic couplings, spin-orbit coupling elements between excited states, electron-phonon relaxation, intermolecular Coulomb and exchange terms we combine the statistical physics approaches including dynamic Monte Carlo, Boltzmann transport equation and Boltzmann statistics to predict the macroscopic properties of opto-electronic materials such as light-emitting efficiency, charge mobility, and exciton diffusion length. Experimental synthesis and characterization of D-A type ambipolar transport material as well as novel carbon based material will provide a test ground for the verification of theory. |
| 语种 | 英语 |
| WOS记录号 | WOS:000323505300020 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/46613]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Shuai ZhiGang |
| 作者单位 | 1.Tsinghua Univ, Dept Chem, MOE Key Lab Organ Optoelect & Mol Engn, Beijing 100084, Peoples R China 2.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, Key Lab Organ Solids, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Shuai ZhiGang,Xu Wei,Peng Qian,et al. From electronic excited state theory to the property predictions of organic optoelectronic materials[J]. SCIENCE CHINA-CHEMISTRY,2013,56(9):1277-1284. |
| APA | Shuai ZhiGang,Xu Wei,Peng Qian,&Geng Hua.(2013).From electronic excited state theory to the property predictions of organic optoelectronic materials.SCIENCE CHINA-CHEMISTRY,56(9),1277-1284. |
| MLA | Shuai ZhiGang,et al."From electronic excited state theory to the property predictions of organic optoelectronic materials".SCIENCE CHINA-CHEMISTRY 56.9(2013):1277-1284. |
入库方式： OAI收割
来源：化学研究所
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