Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
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Theoretical Analysis of Carrier Generation between Phthalocyanine and Fullerene Molecules
Masaaki HONDAKazuo NARUSHIMA
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2014 Volume 13 Issue 4 Pages 210-222

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Abstract
Recently, the photoelectric conversion characteristics of the organic semiconductor have improved considerably, but they remain inferior to those of inorganic semiconductors. The enhanced performance of the organic semiconductor is mainly attributed to a bulk heterojunction. However, the conductive mechanism of this structure is complicated. Its details have not been clarified to date. Therefore, we investigated electron transfer and charge density change and estimated the carrier density when phthalocyanine and fullerene, a p-type and n-type organic semiconductor, respectively, are brought close. Results demonstrate the possibility of carrier generation in each molecule using the molecular orbital method.
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© 2014 Society of Computer Chemistry, Japan
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