From electronic excited state theory to the property predictions of organic optoelectronic materials |
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Authors: | ZhiGang Shuai Wei Xu Qian Peng Hua Geng |
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Affiliation: | 1. MOE Key Laboratory of Organic Optoelectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, Beijing, 100084, China 2. Key Laboratory of Organic Solids, Beijing National Laboratory for Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100190, China
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Abstract: | 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. |
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