Charge separation dynamics at molecular heterojunction of C60 and zinc phthalocyanine
Charge separation dynamics at molecular heterojunction of C60 and zinc phthalocyanine
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DOI：
10.1063/1.3291558
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发表时间：
2010-01
影响因子：
4
通讯作者：
Yasunobu Kodama;K. Ohno
中科院分区：
文献类型：
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作者：
Yasunobu Kodama;K. Ohno
C60和锌的分子异质结是制备有机薄膜太阳能电池的候选材料之一。在含时密度泛函理论的基础上进行了Ehrenfest动力学模拟，研究了C60与ZnPc在不同分子间距离处的电荷分离过程。我们发现在d=3.0A附近电荷分离最有效。此外，如果低聚(对苯基亚苯基苯亚胺)外围附着在π核上，这种近乎平坦的共轭络合物的捕光性质的共存使光吸收范围更宽。
A molecular heterojunction of C60 and zinc phthalocyanine (ZnPc) is one of the prospective candidates for creating organic thin film solar cells. Carrying out Ehrenfest dynamics simulations on the basis of the time-dependent density functional theory, we investigate how the charge separation proceeds between C60 and ZnPc at different intermolecular distances when C60 is put on top of ZnPc. We find that the charge separation becomes most efficient around d=3.0 A. In addition, if oligo (p-phenylenevynilene) periphery is attached to the ZnPc core, the concurrence of the light-harvesting property of this nearly planer π conjugated complex makes the photoabsorption range wider.