An inner electric field generated between the electrode and the counter electrode when DSSCs work has an inevitable effect on the conversion efficiency, and it is important to reveal the influence of the electric field direction and strength on the performance of DSSCs. Theoretical calculations based on density functional theory (DFT) and time-dependent DFT (TD-DFT) were employed to analyze the electronic structures, optical properties and electron transfer processes under on-field and off-field conditions. The interfacial electron transfer (IET) processes across the semiconductor interface were evaluated, which have been less investigated previously. Compared to the off-field condition, the conversion efficiency of DSSCs is increased when the electric field acted on the +X axis due to the broader absorption spectra, larger ICT parameters, and larger short-circuit photocurrent density governed by the injection driving force. In addition, the further increased conversion efficiency with increased electric field strength indicates that the POM-based dye has self-promoting properties, meaning that the generated inner electric field increases the light harvesting properties of the POM-based-dye, which in turn forms stronger electric field strengths, and finally improves the performance of DSSCs. It is expected that the present study could establish the relationship between the electric field and DSSC efficiency.

中文翻译：

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理论研究不同的电场方向和强度对染料敏化太阳能电池基于POM的染料的影响

DSSC工作时，在电极和对电极之间产生的内部电场对转换效率具有不可避免的影响，重要的是揭示电场方向和强度对DSSC性能的影响。利用基于密度泛函理论（DFT）和时变DFT（TD-DFT）的理论计算方法来分析场内和场外条件下的电子结构，光学性质和电子转移过程。评估了跨半导体界面的界面电子转移（IET）过程，以前对此进行了较少的研究。与场外条件相比，当电场作用于+ X时，DSSC的转换效率提高由于吸收光谱更宽，ICT参数更大，并且由注入驱动力决定的更大的短路光电流密度，使得光轴变大。此外，随着电场强度的提高，转换效率进一步提高，表明基于POM的染料具有自促进性能，这意味着所产生的内部电场会增强基于POM的染料的光收集性能，进而形成更强的电场强度，最终改善DSSC的性能。期望本研究可以建立电场与DSSC效率之间的关系。