Journal
SCIENCE CHINA-CHEMISTRY
Volume 56, Issue 9, Pages 1277-1284Publisher
SCIENCE PRESS
DOI: 10.1007/s11426-013-4916-7
Keywords
electron dynamics methods; statistical physics approaches; light-emitting efficiency; charge mobility; exciton diffusion
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Funding
- National Natural Science Foundation of China [21290191]
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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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