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Organic photoelectric material charge carriers have been the transmission properties of research in the field of difficult and hot. Research materials of supramolecular structure of transmission performance carriers relations is to design new organic photovoltaic material is. This paper mer-Alq3 as the research object, by molecular dynamics simulation method for amorphous mer-Alq3 system supramolecular structure, according to its molecular accumulation of structure, with the primacy of density functional DFT method combined with Marcus-Hush the charge transfer theory calculation of the transition rate between the molecules micro, by Monte Carlo (Monte Carlo) and the master equation of the amorphous mer-Alq3 carriers in macro measurement of electronic and hole mobility. In theory the quantitative research system structure and amorphous charge carriers the nature of the relationship between the transmission. Specific content as follows:
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dream1021: ½ð±Ò+50, ·­ÒëEPI+1 2012-04-17 10:35:24
The transmission performance of organic photoelectric material charge carriers has always been the difficulty and hotspot in this field. So the relationship between the structure of superamolecular materials and transmission performance of charge carriers is the key to the design of new organic photovoltaic material. This article based on the mer-Alq3 acquires the structure of amorphous mer-Alq3 system supramolecular by molecular dynamics simulation and then calculates micro transition rate between molecules by the combination of primacy density functional method DFT and charge transfer theory of Marcus-Hush. Finally we study the charge carriers¡¯ transition rate of charges and holes measurable by Monte Carlo (Monte Carlo) and the master equation in amorphous mer-Alq3 and the relationship between the structure of amorphous system and transmission performance of change carrier has been researched in quantitation. Details as follows:
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