Molecular Understanding of How the Interfacial Structure Impacts the Open-Circuit Voltage of Highly Crystalline Polymer Solar Cells,ACS Applied Materials & Interfaces

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Molecular Understanding of How the Interfacial Structure Impacts the Open-Circuit Voltage of Highly Crystalline Polymer Solar Cells
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2021-07-13 , DOI: 10.1021/acsami.1c08545
Tomohiro Fukuhara ₁ , Koshi Yamazaki ₁ , Takuto Hidani ₁ , Masahiko Saito ₂ , Yasunari Tamai _{1,

3} , Itaru Osaka ₂ , Hideo Ohkita ₁

Affiliation

Herein, we study the origin of differences in open-circuit voltage (V_OC) for polymer:fullerene solar cells employing highly crystalline conjugated polymers (PTzBT) based on the same thiophene–thiazolothiazole backbone with different side chains. By analyzing the temperature dependence of V_OC and cyclic voltammogram, we find that the difference in V_OC originates in the different cascaded energy structures for the highest occupied molecular orbital (HOMO) levels in the interfacial mixed phase. Furthermore, we find that this is due to the stabilization of HOMO caused by the different branching of side chains on the basis of density functional theory calculation. Finally, we discuss the molecular design strategy based on side-chain engineering for ideal interfacial cascaded energy structures leading to higher V_OC and photocurrent simultaneously.

中文翻译：

界面结构如何影响高结晶聚合物太阳能电池开路电压的分子理解

在此，我们研究了聚合物：富勒烯太阳能电池的开路电压（V _OC）差异的起源，该电池采用基于具有不同侧链的相同噻吩-噻唑并噻唑骨架的高结晶共轭聚合物（PTzBT）。通过分析V _OC和循环伏安图的温度依赖性，我们发现V _OC的差异源于界面混合相中最高占据分子轨道（HOMO）能级的不同级联能量结构。此外，我们发现这是由于在密度泛函理论计算的基础上，侧链的不同支化导致 HOMO 的稳定性。最后，我们讨论了基于侧链工程的理想界面级联能量结构导致更高的分子设计战略V _OC同时和光电流。

更新日期：2021-07-28

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