[Published online Journal of Computer Chemistry, Japan Vol.15, 235-238, by J-STAGE]
<Title:> フタロシアニン フラーレン系における電子物性評価
<Author(s):> 光井 和輝, 池永 祐乙, 成島 和男, 高 緑
<Corresponding author E-Mill:> narushim(at)ube-k.ac.jp
<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.
<Keywords:> Bulk Hetero Junction, Organic thin Film Solar Cell, Molecular Orbital Method, Density Functional Method, Charge Density, Absorbance
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/6/15_2016-0065/_article/-char/ja/
<Title:> フタロシアニン フラーレン系における電子物性評価
<Author(s):> 光井 和輝, 池永 祐乙, 成島 和男, 高 緑
<Corresponding author E-Mill:> narushim(at)ube-k.ac.jp
<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.
<Keywords:> Bulk Hetero Junction, Organic thin Film Solar Cell, Molecular Orbital Method, Density Functional Method, Charge Density, Absorbance
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/6/15_2016-0065/_article/-char/ja/
