[1]何梦涵,贺丽飞,王洪强,等.基于三苯胺自组装单分子层界面调控的钙钛矿太阳能电池及光伏性能研究[J].中国材料进展,2026,45(10):1016-1024.[doi:10.7502/j.issn.1674-3962.202605031]
　HE Menghan,HE Lifei,WANG Hongqiang,et al.Triphenylamine-Based Self-Assembled Monolayers Interfacially Regulated Perovskite Solar Cells and Photovoltaic Performance[J].MATERIALS CHINA,2026,45(10):1016-1024.[doi:10.7502/j.issn.1674-3962.202605031]
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基于三苯胺自组装单分子层界面调控的钙钛矿太阳能电池及光伏性能研究()

中国材料进展[ISSN:1674-3962/CN:61-1473/TG]

卷:
45
期数:
2026年10
页码:
1016-1024
栏目:
出版日期:
2026-09-30

文章信息/Info

Title:
Triphenylamine-Based Self-Assembled Monolayers Interfacially Regulated Perovskite Solar Cells and Photovoltaic Performance
文章编号:
1674-3962(2026)10-1016-09
作者:
何梦涵; 贺丽飞; 王洪强; 郭鹏飞
1. 西北工业大学材料学院，陕西 西安 710072 2. 浙江大学化学系，浙江 杭州 310030 3. 西北工业大学深圳研究院，广东 深圳 518057
Author(s):
HE Menghan;  HE Lifei;  WANG Hongqiang;  GUO Pengfei
1. School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an 710072, China 2. Department of Chemistry, Zhejiang University, Hangzhou 310030, China 3. Research and Development Institute of Northwestern Polytechnical University in Shenzhen, Shenzhen 518057, China
关键词:
三苯胺; 自组装单分子层; 界面调控; 钙钛矿太阳能电池; 光伏性能
Keywords:
triphenylamine;  self-assembled monolayer;  interface regulation;  perovskite solar cells;  photovoltaic performance
分类号:
TM914.4
DOI:
10.7502/j.issn.1674-3962.202605031
文献标志码:
A
摘要:
针对反式钙钛矿太阳能电池中NiOx/钙钛矿界面存在的能级失配、缺陷密度高及稳定性不足等关键问题，以三苯胺基自组装单分子层(2-(4-(双(4-甲氧基苯基)氨基)苯基)-1-氰基乙烯基)膦酸（MPA-CPA）为研究对象，以咔唑基自组装单分子层(2-(3,6-二甲氧基-9H-咔唑-9-基)乙基)膦酸（MeO-2PACz）和(4-(3,6-二甲氧基9H-咔唑-9-基)丁基)膦酸（MeO-4PACz）为对照，系统开展了从分子理论设计、界面自组装行为分析、基底表面特性调控、界面缺陷钝化与载流子动力学演化到器件光伏性能优化的研究。密度泛函理论计算表明，MP-CPA具有10.15 D的高偶极矩及螺旋桨型的非平面构型，使它在NiOx表面表现出最优的吸附稳定性与组装有序度。原子力显微镜、开尔文探针力显微镜及水接触角测试结果显示，经MPA-CPA修饰后，NiOx薄膜表面粗糙度降至6.2 nm，平均表面电势降至471 mV，接触角为67.3°，实现了与钙钛矿价带顶更优的能级匹配。通过工艺优化，基于MPA-CPA修饰NiOx薄膜的器件的最高光电转换效率达26.21%，显著高于对照组器件。此外，未封装的器件在相对湿度30%～40%的空气中和(65±5) ℃氮气环境中放置168 h后，分别保持初始效率的99.5%和88.0%。建立了“分子结构-界面特性器件性能”之间的构效关系，为高效稳定钙钛矿太阳能电池的界面材料设计提供了重要实验依据。
Abstract:
To address the key issues of energy level misalignment, high defect density and inadequate stability at the NiOx/perovskite interface in inverted perovskite solar cells, this work systematically investigates the triphenylaminebased self-assembled monolayer (SAM) ((2-(4-(bis(4-methoxyphenyl)amino)phenyl)-1-cyanovinyl)phosphonic acid, MPA-CPA), with the carbazole-based SAMs ((2-(3,6-dimethoxy-9H-carbazol-9-yl)ethyl)phosphonic acid, MeO-2PACz) and ((4-(3,6-dimethoxy-9H-carbazol-9-yl)butyl)phosphonic acid, MeO-4PACz) as references. This work spans molecular theoretical design, interfacial selfassembly behavior analysis, substrate surface characteristic regulation, interface defect passivation and carrier dynamics evolution, and device photovoltaic performance optimization. Density functional theory calculations reveal that MPA-CPA possesses a high dipole moment of 10.15 D and a propeller-like non-planar configuration, enabling superior adsorption stability and assembly orderliness on the NiOx surface. Atomic force microscopy, Kelvin probe force microscopy and water contact angle measurements show that after MPA-CPA modification, the NiOx film surface roughness decreases to 6.2 nm,the average surface potential drops to 471 mV and the water contact angle is 67.3°, indicating improved energy level alignment with the valence band maximum of the perovskite. Through process optimization, the device with NiOx film modified by MPA-CPA achieves a peak power conversion efficiency of 26.21%, significantly higher than that of the control devices. Moreover, unencapsulated devices retain 99.5% and 88.0% of their initial efficiencies after 168 h of storage in ambient air (30%～40% relative humidity) and at (65±5) ℃ under a nitrogen atmosphere, respectively. Collectively, this study establishes a robust “molecular structure-interface property-device performance” relationship, offering important experimental guidance for the design of interfacial materials toward highly efficient and stable perovskite solar cells.

备注/Memo

备注/Memo:
收稿日期：2026-05-30修回日期：2026-06-23 基金项目：广东省基础与应用基础研究基金项目（2024A1515012325）；国家自然科学基金项目（52202115） 第一作者：何梦涵，女，2004年生，博士研究生 通讯作者：贺丽飞，男，1996年生，博士， Email: lifeihe@zju.edu.cn 郭鹏飞，男，1990年生，教授，博士生导师， Email: guopengfei@nwpu.edu.cn
更新日期/Last Update: 2026-08-31