机器学习辅助减反膜结构设计与界面修饰协同优化的高效稳定钙钛矿太阳能电池

引用本文: 梁英, 邓羽恒, 余士律, 程家豪, 宋嘉伟, 姚俊, 杨亦辰, 张万雷, 周文靖, 张欣, 沈文剑, 梁桂杰, 李彬, 彭勇, 胡润, 李望南. 机器学习辅助减反膜结构设计与界面修饰协同优化的高效稳定钙钛矿太阳能电池[J]. 物理化学学报, 2025, 41(9): 100098. doi: 10.1016/j.actphy.2025.100098 shu

Citation: Ying Liang, Yuheng Deng, Shilv Yu, Jiahao Cheng, Jiawei Song, Jun Yao, Yichen Yang, Wanlei Zhang, Wenjing Zhou, Xin Zhang, Wenjian Shen, Guijie Liang, Bin Li, Yong Peng, Run Hu, Wangnan Li. Machine learning-guided antireflection coatings architectures and interface modification for synergistically optimizing efficient and stable perovskite solar cells[J]. Acta Physico-Chimica Sinica, 2025, 41(9): 100098. doi: 10.1016/j.actphy.2025.100098 shu

机器学习辅助减反膜结构设计与界面修饰协同优化的高效稳定钙钛矿太阳能电池

梁英 ^{1, 3, †,} ,
邓羽恒 ^{1, †,} ,
余士律 ^{2, †,} ,
程家豪 ^{1, 6,} ,
宋嘉伟 ^1, ,
姚俊 ^4, ,
杨亦辰 ^4, ,
张万雷 ^1, ,
周文靖 ^1, ,
张欣 ^1, ,
沈文剑 ^{1, 3,
,} ,
梁桂杰 ^{1, 3,} ,
李彬 ^3, ,
彭勇 ^{1, 5,} ,
胡润 ^{2, 7,
,} ,
李望南 ^{1, 3, 4,
,}

1.
湖北文理学院, 低维光电材料与器件湖北省重点实验室, 湖北襄阳 441053
2.
华中科技大学, 能源与动力工程学院, 湖北武汉 430074
3.
武汉理工大学(襄阳示范区), 湖北隆中实验室, 湖北襄阳 441000
4.
湖北航天化学新材料科技有限公司, 湖北襄阳 441057
5.
武汉理工大学, 材料复合新技术国家重点实验室, 湖北武汉 430070
6.
兰州理工大学, 省部共建有色金属先进加工与再利用国家重点实验室, 甘肃兰州 730050
7.
Department of Applied Physics, Kyung Hee University, Yongin-Si, Gyeonggi-do 17104, Republic of Korea

通讯作者: 沈文剑, shenwj@hbuas.edu.cn; 胡润, hurun@hust.edu.cn; 李望南, liwangnan@hbuas.edu.cn

基金项目:
国家自然科学基金 22279031

国家自然科学基金 52422603

湖北省重点研发计划 2023BAB109

湖北省自然科学基金创新发展联合基金 2023AFD032

湖北省自然科学基金创新发展联合基金 2025AFD026

湖北省自然科学基金创新发展联合基金 2025AFD074

湖北省自然科学基金 2023AFB041

湖北省自然科学基金 2023AFA072

襄阳市隆中人才计划

湖北文理学院研究生质量工程建设项目 YZ3202304

湖北隆中实验室自主创新课题 2024KF-07

苏州实验室开放基金 SZLAB-1508-2024-TS016

华中科技大学交叉研究支持计划项目 5003120094

摘要: 近年来，单节钙钛矿太阳电池(PSCs)通过对功能层进行多元优化策略最小化能量损失使器件效率迅速提升，逐渐逼近肖克利-奎伊瑟(S-Q)理论效率极限。作为光管理策略的重要组成部分，减反射涂层(ARC)在降低光学能量损耗实现高效率方面发挥着关键作用。开发出具有多功能的ARC，能够同时提升可见光透过率、抑制紫外光(UV)透射，并且在玻璃基底上具有优异附着性、耐磨性是目前研发的重点。本研究利用贝叶斯优化算法的机器学习方法指导超薄多层二氧化物ARC的结构设计。优化流程包括多层氧化物薄膜的参数化建模、采用传递矩阵法(TMM)的物理模拟，以及抗反射性能评估。经过优化的ARC采用100 nm SiO₂-10 nm TiO₂-10 nm SiO₂ (STS)叠层结构，使导电玻璃基底在400–800 nm范围内的透光率提升了9.2%。该结构应用在PSCs中获得了最高96.94%的外量子效率，使短路电流密度和光电转换效率均提升了4%，紫外光照持续300 h后仍保持有初始效率的81.2%，而标样组的效率降至~69%，表明STS ARC具备有效的紫外光过滤性能。STS ARC经过国际标准测试具有超过9H的硬度和ISO 0级以及ASTM 5B级附着度，满足太阳电池户外应用需求。除光学能量损失外，钙钛矿表面缺陷态富集导致非辐射复合能量损失，同时也是晶格降解的起始位点。因此，本文采用3-脒基吡啶氢碘酸盐(3-PyADI)对界面缺陷进行钝化修饰，协同将PSCs的效率提升至24.44%，未封装的器件在大气环境下放置1000 h后保留初始效率的93%。本研究所提出的增透减反薄膜与钙钛矿界面修饰协同实现器件性能和稳定性的同步提升，为钙钛矿太阳电池的产业化发展探索出具有前景且实用的路径。

关键词:

English

Machine learning-guided antireflection coatings architectures and interface modification for synergistically optimizing efficient and stable perovskite solar cells

1.
Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices, Hubei University of Arts and Science, Xiangyang 441053, Hubei Province, China
2.
School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074, Hubei Province, China
3.
Hubei Longzhong Laboratory, Wuhan University of Technology (Xiangyang Demonstration Zone), Xiangyang 441000, Hubei Province, China
4.
Hubei Aerospace Chemical New Materials Co., Ltd., Xiangyang 441057, Hubei Province, China
5.
State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, Hubei Province, China
6.
State Key Laboratory of Advanced Processing and Recycling of Non-Ferrous Metals, Lanzhou University of Technology, Lanzhou 730050, Gansu Province, China
7.
Department of Applied Physics, Kyung Hee University, Yongin-Si, Gyeonggi-do 17104, Republic of Korea

Corresponding author: Email: shenwj@hbuas.edu.cn (W.S.); Email: hurun@hust.edu.cn (R.H.); Email: liwangnan@hbuas.edu.cn (W.L.)

Received Date: 12 February 2025
Accepted Date: 28 April 2025
Revised Date: 03 April 2025
Available Online: 15 September 2025
Fund Project:
the National Natural Science Foundation of China

the National Natural Science Foundation of China

the Key Research and Development Plan of Hubei Province

the Joint Foundation for Innovation and Development of Hubei Natural Science Foundation

the Joint Foundation for Innovation and Development of Hubei Natural Science Foundation

the Joint Foundation for Innovation and Development of Hubei Natural Science Foundation

the Natural Science Foundation of Hubei Province

the Natural Science Foundation of Hubei Province

the Longzhong Talent Plan

the Graduate Quality Engineering Funding Project of Hubei University of Arts and Sciences

the Independent Innovation Projects of the Hubei Longzhong Laboratory

the open research fund of Suzhou Laboratory

the Interdiciplinary Research Program of HUST
^† These authors contribute equally to this work.

Abstract: In recent years, single-junction perovskite solar cells (PSCs) have experienced unprecedented development, approaching the Shockley-Queisser (S-Q) theoretical efficiency limit, due to versatile optimization strategies targeting functional layers to minimize energy loss. The antireflection coating (ARC), as part of the light-management strategy, plays a critical role in reducing optical loss to achieve higher efficiency. The development of multifunctional ARC that can simultaneously enhance visible light transmittance while suppressing ultraviolet (UV) light transmission, along with excellent adhesion and wear resistance on glass substrates, remains a significant challenge in current research. Herein, we propose ultra-thin ARC made of multilayer dioxides, SiO₂-TiO₂-SiO₂ (STS) films, optimized using a machine learning approach with a Bayesian optimization algorithm. This process involved parameterized modeling of multilayer dioxide ARC, physical simulations using the Transfer Matrix Method (TMM), and evaluation of antireflective performance. The optimal configuration of STS ARC consists of 100 nm SiO₂, 10 nm TiO₂, and 10 nm SiO₂, increasing the transmittance of FTO glass by 9.2% in the 400–800 nm wavelength range. The ARC effectively enhances external quantum efficiency, achieving 96.94%, thereby increasing the short-circuit current density (J_SC) and power conversion efficiency (PCE) by 4%. PSCs with STS ARC retain 81.2% of their initial efficiency after continuous UV illumination for 300 h, while control devices degrade to approximately 69%, demonstrating effective UV filtration and improved operational stability. This ARC exhibit hardness exceeding 9H on the pencil hardness scale and achieve ISO class 0/ASTM class 5B in adhesion tests, meeting the outdoor durability requirements for PSCs. In addition to optical energy loss, the accumulation of defects on the surface of the perovskite layer induces non-radiative recombination energy loss and serves as initiation sites for lattice degradation. To address this, we use 3-amidinopyridinium iodide (3-PyADI) to passivate interface defects, further improving the PCE to 24.44%. The stability of the device remains at 93% of the initial PCE after 1000 h under atmospheric conditions. The proposed ARC and PSCs structure are expected to enhance optoelectronic performance and environmental stability, providing a promising and practical path for the development of PSCs.

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

机器学习辅助减反膜结构设计与界面修饰协同优化的高效稳定钙钛矿太阳能电池

通讯作者: 沈文剑, shenwj@hbuas.edu.cn; 胡润, hurun@hust.edu.cn; 李望南, liwangnan@hbuas.edu.cn

English

Machine learning-guided antireflection coatings architectures and interface modification for synergistically optimizing efficient and stable perovskite solar cells

Corresponding author: Email: shenwj@hbuas.edu.cn (W.S.); Email: hurun@hust.edu.cn (R.H.); Email: liwangnan@hbuas.edu.cn (W.L.)

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CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

机器学习辅助减反膜结构设计与界面修饰协同优化的高效稳定钙钛矿太阳能电池

通讯作者: 沈文剑, shenwj@hbuas.edu.cn; 胡润, hurun@hust.edu.cn; 李望南, liwangnan@hbuas.edu.cn

English

Machine learning-guided antireflection coatings architectures and interface modification for synergistically optimizing efficient and stable perovskite solar cells

Corresponding author: Email: shenwj@hbuas.edu.cn (W.S.); Email: hurun@hust.edu.cn (R.H.); Email: liwangnan@hbuas.edu.cn (W.L.)

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

计量

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

CCS Chemistry：颜徐州、鲍哲南：你的皮肤可能是一片SPMs