Abstract In this work, we examine how the properties of the poly-3-hexylthiophene(P3HT)/ZnO solar cell are affected by interfacial modification with phenyl-C61-butyric acid (PCBA) and doping with Sr. Using density functional theory calculations on ideal models of the P3HT/ZnO( 10 1 ¯ 0 ) interface, we characterize the equilibrium structures of the pure and modified interfaces, evaluate their ideal work of separation, and examine the energy level alignments and electronic structure. We find that doping with Sr and introducing PCBA have little impact on interfacial distances and do not strengthen interfacial adhesion. Rather, the individual and cumulative impacts of Sr-doping and PCBA are observed in changes to the energy level alignments, including the open circuit voltage and the energy offset that drives exciton separation. Sr dopants and PCBA cause these energetic shifts through differing effects on the electrostatic potential offset and interfacial dipole moments.

中文翻译：

---

P3HT/ZnO 光伏界面的掺杂和界面改性：来自密度泛函理论的见解

摘要 在这项工作中，我们研究了聚 3-己基噻吩 (P3HT)/ZnO 太阳能电池的性能如何受到苯基-C61-丁酸 (PCBA) 界面改性和掺杂 Sr 的影响。在 P3HT/ZnO( 10 1 ¯ 0 ) 界面的理想模型中，我们表征了纯界面和改性界面的平衡结构，评估了它们的理想分离功，并检查了能级排列和电子结构。我们发现掺杂 Sr 和引入 PCBA 对界面距离几乎没有影响，并且不会增强界面粘合力。相反，Sr 掺杂和 PCBA 的单独和累积影响是在能级对齐的变化中观察到的，包括开路电压和驱动激子分离的能量偏移。