Phosphonic Acid Group Positions Dependent Face-on and Edge-on Configurations in Carbazole-Based SAMs and Impacts on Perovskite Solar Cell Performance

IF 18.2 1区材料科学 Q1 CHEMISTRY, PHYSICAL

ACS Energy Letters Pub Date : 2025-10-01 DOI:10.1021/acsenergylett.5c02098

Chengbin Fei, Anastasia Kuvayskaya, Tristan Huskie, Shaojie Wang, Chuanhang Guo, Huanxin Guo, Mengru Wang, Alan Sellinger, Jinsong Huang

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Abstract

Self-assembled molecules (SAMs) are promising hole transport materials for perovskite solar cells owing to their tunability and low-cost synthesis. We designed and synthesized a series of carbazole-based SAMs with phosphonic acid (PA) groups at the 2- or 3-position to investigate how structural variation influences energy level alignment and molecular stacking on transparent conducting oxide (TCO) substrates. The positioning of PA groups strongly affects the work function of the SAMs, thereby impacting charge collection and device efficiency. Flexible ethyl linkers promote a face-on orientation, leading to thinner interlayers than vinyl linkers, which favor edge-on alignment. This change in molecular stacking alters the interfacial electrical properties and stability. In particular, the face-on configuration reduces series resistance and enhances thermophotostability through stronger bonding at the perovskite interface. These results highlight the importance of molecular design in optimizing SAM orientation and interfacial properties for improved efficiency and durability of perovskite solar cells.

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磷酸基位置依赖于卡唑基sam的正面和侧面构型及其对钙钛矿太阳能电池性能的影响

自组装分子（SAMs）由于其可调性和低成本的合成而成为钙钛矿太阳能电池中很有前途的空穴传输材料。我们设计并合成了一系列2位或3位磷酸基的咔唑基SAMs，以研究结构变化如何影响透明导电氧化物（TCO）衬底上的能级排列和分子堆积。PA基团的位置强烈影响SAMs的做功功能，从而影响电荷收集和器件效率。柔性乙基连接剂促进正面取向，导致比乙烯基连接剂更薄的夹层，有利于边沿对齐。这种分子堆积的变化改变了界面的电学性质和稳定性。特别是，正面结构减少了串联电阻，并通过在钙钛矿界面上更强的键合提高了热光稳定性。这些结果强调了分子设计在优化SAM取向和界面性能方面的重要性，以提高钙钛矿太阳能电池的效率和耐久性。

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来源期刊

ACS Energy Letters Energy-Renewable Energy, Sustainability and the Environment

CiteScore

31.20

自引率

5.00%

发文量

469

审稿时长

1 months

期刊介绍： ACS Energy Letters is a monthly journal that publishes papers reporting new scientific advances in energy research. The journal focuses on topics that are of interest to scientists working in the fundamental and applied sciences. Rapid publication is a central criterion for acceptance, and the journal is known for its quick publication times, with an average of 4-6 weeks from submission to web publication in As Soon As Publishable format. ACS Energy Letters is ranked as the number one journal in the Web of Science Electrochemistry category. It also ranks within the top 10 journals for Physical Chemistry, Energy & Fuels, and Nanoscience & Nanotechnology. The journal offers several types of articles, including Letters, Energy Express, Perspectives, Reviews, Editorials, Viewpoints and Energy Focus. Additionally, authors have the option to submit videos that summarize or support the information presented in a Perspective or Review article, which can be highlighted on the journal's website. ACS Energy Letters is abstracted and indexed in Chemical Abstracts Service/SciFinder, EBSCO-summon, PubMed, Web of Science, Scopus and Portico.