Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
Letters (Selected Paper)
Electronic Properties of Phthalocyanine–Fullerene Bimolecular System
Kazuki MITSUIYuto IKENAGAKazuo NARUSHIMAMidori TAKASAKI
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2016 Volume 15 Issue 6 Pages 235-237

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Abstract

Recently, studies of solar cells have been conducted actively. Especially, organic thin film solar cells are attracting attention for use as a next-generation flexible substrate material. The reasons include the recent advent of bulk heterojunction structures. Nevertheless, bulk heterojunction solar cells exhibit only about 10% conversion efficiency. They have remained in the study phase. One reason for their low conversion efficiency is that a bulk heterojunction conductive mechanism is so complicated that its fundamental electronic properties have not been elucidated well. This letter describes an examination of the excited state of the bulk heterojunction structure and evaluates its electronic properties. Charge densities are computed for excited and ground states. Then absorbance is computed and examined. Results suggest that the electronically excited state might come to differ from the electronic ground state in a phthalocyanine–fullerene bimolecular system. Moreover, we infer that this behavior brings about energy level change and subsequent variation in absorbance.

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© 2017 Society of Computer Chemistry, Japan
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