Dear advanced

How to obtained reorganization energy and intermolecular charge (hole/electron) transfer integral (or electronic coupling) between two neighboring molecules “(lambda [hole/electron] and V [hole/electron])” for calculate hopping mobility? I'm researching a concern for hole/electron transport material in solar cells.

#DFT #TDDFT #densityfunctionaltheory #gaussian09 #multiwfn # wavefunctionanalysis #dyes-sensitizedsolarcells # quantumdots-sensitizedsolarcells #perovskite-solarcells

cheers,

Mono

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