接受者
电荷(物理)
纸卷
分子
材料科学
化学物理
功能(生物学)
接口(物质)
拓扑(电路)
传输(计算)
物理
计算机科学
凝聚态物理
数学
量子力学
组合数学
考古
并行计算
历史
生物
进化生物学
吉布斯等温线
作者
Jacob Tinnin,Srijana Bhandari,Pengzhi Zhang,Hüseyin Aksu,Biswajit Maiti,Eitan Geva,Barry D. Dunietz,Xiang Sun,Margaret S. Cheung
出处
期刊:Physical review applied
[American Physical Society]
日期:2020-05-28
卷期号:13 (5)
被引量:14
标识
DOI:10.1103/physrevapplied.13.054075
摘要
The arrangement of organic molecules at the donor-acceptor interface in an organic photovoltaic (OPV) cell can have a strong effect on the generation of charge carriers and thereby cell performance. In this paper, we report the molecular-level exploration of the ensemble of interfacial donor-acceptor pair geometries and the charge-transfer (CT) rates to which they give rise. Our approach combines molecular-dynamics simulations, electronic structure calculations, machine learning, and rate theory. This approach is applied to the boron subphthalocyanine chloride (donor) and ${\mathrm{C}}_{60}$ (acceptor) OPV system. We find that the interface is dominated by a previously unreported donor-acceptor pair edge geometry, which contributes significantly to device performance in a manner that depends on the initial conditions. Quantitative relations between the morphology and CT rates are established, which can be used to advance the design of more efficient OPV devices.
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