From electronic excited state theory to the property predictions of organic optoelectronic materials  

作　　者：SHUAI ZhiGang XU Wei PENG Qian GENG Hua 

机构地区：[1]MOE Key Laboratory of Organic Optoelectronics and Molecular Engineering,Department of Chemistry,Tsinghua University [2]Key Laboratory of Organic Solids,Beijing National Laboratory for Molecular Science,Institute of Chemistry,Chinese Academy of Sciences

出　　处：《Science China Chemistry》2013年第9期1277-1284,共8页中国科学（化学英文版）

基　　金：the National Natural Science Foundation of China (21290191)

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.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.

关 键 词：electron dynamics methods statistical physics approaches light-emitting efficiency charge mobility exciton diffusion 

分 类 号：TN204[电子电信—物理电子学]