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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...
A tunneling‐enabled hopping mechanism is proposed, providing a pratical tool to quantitatively assess charge mobility in organic semiconductors. The paradoxical phenomena in TIPS‐pentacene is well explained in that the optical probe indicates localized charges while transport measurements show bands of charge.
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