[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):050-59.
　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):050-59.
点击复制

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:
050-59
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
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
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，本文以三苯胺基自组装单分子层MPA-CPA（(2-(4-(双(4-甲氧基苯基)氨基)苯基)-1-氰基乙烯基)膦酸）为研究对象，以咔唑基自组装单分子层MeO-2PACz和MeO-4PACz为对照，系统开展了从分子理论设计、界面自组装行为、基底表面特性调控、界面缺陷钝化与载流子动力学到器件光伏性能的研究。密度泛函理论计算表明，MPA-CPA具有10.15 D的高偶极矩及螺旋桨型的非平面构型，使其在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表面粗糙度降至6.2 nm，接触角为67.3°，平均表面电势降至470.8 mV，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3040%的空气中和65 ℃氮气环境中放置168 h后，分别保持初始效率的99.5%和88.0%。本研究建立了“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 MeO-2PACz and MeO-4PACz as references. This work spans molecular theoretical design, interfacial self-assembly behavior, substrate surface characteristic regulation, interface defect passivation and carrier dynamics, and device photovoltaic performance. 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 NiO? surface. Atomic force microscopy, Kelvin probe force microscopy, and water contact angle measurements show that after MPA-CPA modification, the NiOx surface roughness decreases to 6.2 nm, the water contact angle is 67.3°, and the average surface potential drops to 470.8 mV, indicating improved energy level alignment with the valence band maximum of the perovskite. Through process optimization, the MPA-CPA-based device 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 hours of storage in ambient air (30–40% relative humidity) and at 65 °C 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.
更新日期/Last Update: 2026-08-31