Regulation of organic solar cells performance through external electric field: From charge transfer mechanisms to photovoltaic properties

IF 4.3 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-08-28 DOI:10.1016/j.saa.2024.125058

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Abstract

In organic solar cells (OSCs), comprehending the charge transfer mechanism at D/A interfaces is crucial for photoinduced charge generation and enhancing power conversion efficiency (PCE). The charge transfer mechanism and photovoltaic performance of the parallel stacking interface configuration of the PTQ10 polymer donor and T2EH non-fullerene acceptor (NFA) are systematically studied at the microscopic scale. The analysis of the electron-hole distribution of the PTQ10/T2EH excited states revealed the presence of multiple charge excitation modes and charge transfer pathways. Using Marcus theory, we examine the charge separation rate (K_CS) of PTQ10/T2EH under external electric field (F_ext) modulation, and it is clarified that reorganization energy (λ) is the main factor that affects the K_CS. Our results show that F_ext has a positive impact on the photovoltaic properties of PTQ10/T2EH thin films, as evidenced by the modulation of the open circuit voltage (V_OC), voltage loss (V_LOSS) and fill factor (FF). Overall, this study provides valuable theoretical insights for F_ext to accelerate the charge separation process and enhance photovoltaic efficiency.

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通过外部电场调节有机太阳能电池的性能：从电荷转移机制到光伏特性。

在有机太阳能电池（OSC）中，理解 D/A 接口的电荷转移机制对于光诱导电荷生成和提高功率转换效率（PCE）至关重要。本文在微观尺度上系统研究了 PTQ10 聚合物给体和 T2EH 非富勒烯受体（NFA）平行堆叠界面配置的电荷转移机制和光伏性能。对 PTQ10/T2EH 激发态电子-空穴分布的分析表明，存在多种电荷激发模式和电荷转移途径。利用马库斯理论，我们研究了外电场（Fext）调制下 PTQ10/T2EH 的电荷分离率（KCS），明确了重组能（λ）是影响 KCS 的主要因素。我们的研究结果表明，Fext 对 PTQ10/T2EH 薄膜的光伏特性有积极影响，这体现在开路电压（VOC）、电压损失（VLOSS）和填充因子（FF）的调制上。总之，这项研究为 Fext 加快电荷分离过程和提高光伏效率提供了宝贵的理论依据。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 物理-光谱学

CiteScore

8.40

自引率

11.40%

发文量

1364

审稿时长

40 days

期刊介绍： Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy (SAA) is an interdisciplinary journal which spans from basic to applied aspects of optical spectroscopy in chemistry, medicine, biology, and materials science. The journal publishes original scientific papers that feature high-quality spectroscopic data and analysis. From the broad range of optical spectroscopies, the emphasis is on electronic, vibrational or rotational spectra of molecules, rather than on spectroscopy based on magnetic moments. Criteria for publication in SAA are novelty, uniqueness, and outstanding quality. Routine applications of spectroscopic techniques and computational methods are not appropriate. Topics of particular interest of Spectrochimica Acta Part A include, but are not limited to: Spectroscopy and dynamics of bioanalytical, biomedical, environmental, and atmospheric sciences, Novel experimental techniques or instrumentation for molecular spectroscopy, Novel theoretical and computational methods, Novel applications in photochemistry and photobiology, Novel interpretational approaches as well as advances in data analysis based on electronic or vibrational spectroscopy.