Homogenized Self‐Assembled Molecules for Inverted Perovskite Solar Cells
Abstract
Abstract Inverted perovskite solar cells (PSCs) have rapidly improved, driven by advancements in self‐assembled molecules (SAMs). However, achieving homogeneous SAM coverage on substrates remains challenging, directly impacting device performance and stability. Here, we present (4‐(pyren‐1‐yl)phenyl)phosphonic acid (PhPAPy), a SAM with a rigid aromatic ring structure. Ab initio molecular dynamics (AIMD) simulations reveal that this rigidity limits rotational freedom, promoting a near‐vertical molecular orientation on the substrate. Additionally, π–π interactions between the planar pyrene rings enhance molecular packing, forming a homogeneous and dense SAM layer. As a result, the uniform PhPAPy effectively minimizes perovskite–substrate direct contact, enhances the interfacial properties, reduces buried interface defects, and improves both efficiency and stability. With PhPAPy SAM, the assembled inverted PSCs achieve a certified reverse‐scanning power conversion efficiency (PCE) of 26.74% and a certified stabilized power output (SPO) efficiency of 26.12% (from National Institute of Metrology in China). These devices retain 95% of their initial efficiency after 2000 h of maximum power point tracking (MPPT) under continuous AM 1.5G illumination at 65 °C and ambient humidity (ISOS‐L‐2).
Article Details
Authors (22)
Yu Feng
Yu Wang
Hao Yang
Saisai Li
Jiefeng Luo
Xue Han
State Key Laboratory of Advanced Chemical Power Sources, Frontiers Science Center for New Organic Matter, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Academy for Advanced Interdisciplinary Studies, College of Chemistry
Thamraa Alshahrani
Bo Mai
State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan 430070 P.R. China
Di Wang
Zijin Ding
Wenda Sun
Institute of Photoelectronic Thin Film Devices and Technology, Tianjin Key Laboratory of Efficient Utilization of Solar Energy, Engineering Research Center of Thin Film Photoelectronic Technology of Ministry of Education, State Key Laboratory of Photovoltaic Materials and Cells
Changjiu Sun
Quanlin Chen
College of New Energy and Materials Fujian Provincial Key Laboratory of Featured Materials in Biochemical Industry Ningde Normal University Ningde 352100 P.R. China
Keyu Wei
Yanxing Feng
State Key Laboratory of Advanced Chemical Power Sources Frontiers Science Center for New Organic Matter Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education) College of Chemistry Nankai University Tianjin 300071 P.R. China
Lutong Song
State Key Laboratory of Advanced Chemical Power Sources Frontiers Science Center for New Organic Matter Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education) College of Chemistry Nankai University Tianjin 300071 P.R. China
Xiyan Li
Institute of Photoelectronic Thin Film Devices and Technology, Tianjin Key Laboratory of Efficient Utilization of Solar Energy, Engineering Research Center of Thin Film Photoelectronic Technology of Ministry of Education, State Key Laboratory of Photovoltaic Materials and Cells
Xiao‐Ye Wang
State Key Laboratory of Elemento‐Organic Chemistry Frontiers Science Center for New Organic Matter Haihe Laboratory of Sustainable Chemical Transformations College of Chemistry Nankai University Tianjin 300071 P.R. China
Wen‐Di Li
Department of Mechanical Engineering The University of Hong Kong Hong Kong 999077 P.R. China
Qinyou An
State Key Laboratory of Advanced Technology for Materials Synthesis and Processing
Yuanzhi Jiang
Mingjian Yuan