Molecular regulation of Frenkel defect pairs enables phase-stable wide-band-gap perovskites for tandem photovoltaics

IF 15.7 1区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Matter Pub Date : 2026-10-13 DOI:10.1016/j.matt.2026.103054

Quanrun Qiu,Tian Xia,Songyang Yuan,Lingyi Ke,Yunfan Wang,Guanhua Ren,Tino Lukas,Guangruixing Zou,Chengda Ge,Shanchao Ouyang,Nan Zhang,Hui Liu,Jiehui Liang,Cheng Zeng,Tingfeng Lei,Yiting Jiang,Xiaobin Zhang,Jiye Liu,Martin Stolterfoht,Sai Wing Tsang,Yidan An,Hin-Lap Yip

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Abstract

Tandem photovoltaic architectures offer an effective route to fully exploit the band gap tunability of metal halide perovskites, with perovskite/organic tandem solar cells (TSCs) offering lightweight and flexible platforms. However, light-induced phase segregation in wide-band-gap (WBG) mixed-halide perovskites is driven by the coupled formation and dissociation of halide Frenkel defect pairs, leading to pronounced voltage losses and compromised operational stability. Beyond conventional defect passivation, 5,6-diamino-2,3-dicyanopyrazine (DADCP) enables multi-site defect regulation, with ortho-diamine groups immobilizing iodide interstitials through hydrogen bonding and cyano groups coordinating Pb2+ sites associated with iodide vacancies. This molecular regulation provides thermodynamic suppression of Frenkel defect-pair formation and dissociation together with kinetic suppression of subsequent halide redistribution, thereby mitigating phase segregation. WBG perovskite solar cells achieve a Voc of 1.385 V and a power conversion efficiency (PCE) of 18.71%, while perovskite/organic TSCs reach 2.221 V and 26.30% PCE, retaining 80% of their initial efficiency after 1,200 h of maximum power point tracking.

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Frenkel缺陷对的分子调控使相稳定的宽带隙钙钛矿用于串联光伏

串联光伏架构为充分利用金属卤化物钙钛矿的带隙可调性提供了有效途径，钙钛矿/有机串联太阳能电池（tsc）提供了轻便灵活的平台。然而，在宽带隙（WBG）混合卤化物钙钛矿中，光诱导的相偏析是由卤化物Frenkel缺陷对的耦合形成和解离驱动的，导致明显的电压损失和工作稳定性受损。除了传统的缺陷钝化之外，5,6-二氨基-2,3-二氰吡嗪（DADCP）可以实现多位点缺陷调节，邻二胺基通过氢键固定碘化物间隙，氰基协调与碘化物空位相关的Pb2+位点。这种分子调控提供了Frenkel缺陷对形成和解离的热力学抑制，以及随后卤化物再分布的动力学抑制，从而减轻了相偏析。WBG钙钛矿太阳能电池的Voc为1.385 V，功率转换效率（PCE）为18.71%，而钙钛矿/有机tsc在最大功率点跟踪1200 h后达到2.221 V， PCE为26.30%，保持了80%的初始效率。

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来源期刊

Matter MATERIALS SCIENCE, MULTIDISCIPLINARY-

CiteScore

26.30

自引率

2.60%

发文量

367

期刊介绍： Matter, a monthly journal affiliated with Cell, spans the broad field of materials science from nano to macro levels,covering fundamentals to applications. Embracing groundbreaking technologies,it includes full-length research articles,reviews, perspectives,previews, opinions, personnel stories, and general editorial content. Matter aims to be the primary resource for researchers in academia and industry, inspiring the next generation of materials scientists.