文献类型：期刊文献

英文题名：Correlating halide segregation of wide-bandgap perovskites with the methoxy group in organic hole-selective materials

作者：Ji, Xiaoyu[1,2];Zhao, Yun[1,2];Chen, Xiaofeng[3];Zhang, Shuo[1,2];Zhan, Liqing[1,2];Zhang, Huidong[1,2];Zheng, Weizhong[3];Zhu, Wei-Hong[1,2,4];Wu, Yongzhen[1,2,4]

机构：[1]East China Univ Sci & Technol, Feringa Nobel Prize Scientist Joint Res Ctr, Frontiers Sci Ctr Materiobiol & Dynam Chem, Inst Fine Chem,Key Lab Adv Mat,Shanghai Key Lab Fu, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Feringa Nobel Prize Scientist Joint Res Ctr, Frontiers Sci Ctr Materiobiol & Dynam Chem, Inst Fine Chem,Joint Int Res Lab Precis Chem & Mol, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Sch Chem Engn, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[4]East China Univ Sci & Technol, Ctr Photosensit Chem Engn, Shanghai 200237, Peoples R China

年份：2025

卷号：16

期号：19

起止页码：8569

外文期刊名：CHEMICAL SCIENCE

收录：;EI(收录号：20251618260515);WOS:【SCI-EXPANDED(收录号:WOS:001466647500001)】；

基金：Y. W. gratefully acknowledges the support from the National Natural Science Foundation of China (22425502, 22179037, T2488302), the Shanghai pilot Program for Basic Research (22TQ1400100-1), the Science and Technology Commission of Shanghai Municipality (24DX1400200). S. Z. gratefully acknowledges the support from the China Postdoctoral Science Foundation under Grant Number BX20240117 and the Shanghai Sailing Program (24YF2708200). The authors thank the Research Center of Analysis and Test of East China University of Science and Technology (ECUST) for help with various characterizations; Dr Lihui Zhou for the SEM relevant characterizations, provided by the Feringa Nobel Prize Scientist Joint Research Center. This work was also supported by the User Experiment Assist System of Shanghai Synchrotron Radiation Facility (SSRF) (BL14B1).

语种：英文

外文关键词：Ethanol - Indium phosphide - Layered semiconductors - Light sensitive materials - Liquid crystals - Polycyclic aromatic hydrocarbons - Wide band gap semiconductors

摘要：Mixed-halide wide-bandgap (WBG) perovskites are widely used in constructing tandem photovoltaics, but their practical application is challenged by a phenomenon known as photo-induced halide segregation (PIHS), which is detrimental to the stability of the devices. The origin of PIHS is not fully understood yet, restricting the further advancement of mixed-halide WBG perovskites. Here, we report the serendipitous discovery that the PIHS of WBG perovskites is highly related to the presence of the methoxy group (MeO) in organic hole-selective materials (HSMs). Based on a model compound with triphenylamine as the hole-selecting group and cyanovinyl phosphonic acid as the anchoring group, we developed a series of HSMs which differed only in the substituent groups (MeO, methyl or hydrogen) on the triphenylamine. In situ photoluminescence (PL) measurements revealed that all HSMs with MeO groups exhibited severe PIHS, and this observation was further validated by commercial PACz-series HSMs. Temperature-dependent PL experiments and density functional theory calculations suggest that contact between the MeO group and perovskites reduces the diffusion energy barrier of the halide ion, thus accelerating the PIHS. Removing the MeO group from the HSMs not only improves the power conversion efficiency of 1.76 eV WBG perovskite solar cells from 19% to 21% but also enhances their operational stability, with T90 increasing from 180 h to 650 h. This work discloses PIHS caused by the molecular structure of HSMs and suggests that the MeO group should be avoided when designing interfacial materials for WBG-perovskite-related optoelectronic devices.