Understanding the mechanisms of UV-induced degradation is crucial for enhancing the UV stability of perovskite solar cells. The UV-driven structural dynamics of CH3NH3PbI3 (MAPbI3) are investigated using real-time TDDFT simulations, revealing that under the electron and hole excitation, the distortion of the inorganic framework (PbI) is primarily driven by the electron occupation of Pb-p and I-p antibonding states, whereas in the hole case, it is mainly governed by the direct cooling induced distortion. We also find that UV accelerates the rotation of MA+ molecules. Further, a BDO molecule is introduced as a passivant, which suppresses structural distortions and provides multi-phonon channels to dissipate carrier cooling energy. Experimental results confirm the UV-protective role of BDO, with suppressed PbI2 formation and improved device stability. These results clarify the mechanism of the UV-induced degradation in the MAPbI3 perovskite and further elucidate how passivation molecules enhance UV stability.
Terahertz Time-Domain Spectroscopy as a Universal Defect Fingerprinting Tool for Organic Halide Perovskite Solar Cells
YUHS-KRIBB Medical Convergence Research Institute, College of Medicine, Yonsei University（延世大学医学院YUHS-KRIBB医学融合研究所）；Beamline Department, Pohang Accelerator Laboratory, POSTECH（韩国科学技术院浦项加速器实验室光束线部门）；Department of Physics, University of Seoul（首尔大学物理系）；Global Institute of Future Technology, Shanghai Jiao Tong University（上海交通大学全球未来技术研究院）
Characterization of the Ammonium Bending Vibrations in Two-Dimensional Hybrid Lead-Halide Perovskites from Raman Spectroscopy and First-Principles Calculations
二维有机-无机杂化钙钛矿（2D HOIPs）的易合成性和电子性质使得这些自组装体系成为一类重要的能源材料。这些材料的基本构建块包括通常由卤化铅八面体和具有铵官能团的有机分子组成的无机晶格框架。了解无机层和有机层之间的耦合是解开2D HOIP的电子性质与其结构之间关系的关键。在这项工作中，我们利用拉曼光谱测量和第一性原理计算来表征四个2D HOIP中的拉曼活性模式：己基铵碘化铅[（HA）$_2$ PbI $_4$，HA = C $_6$ H $_{13}$ NH $_3^+$ ]，己基铵溴化铅[（HA）$_2$ PbBr $_4$ ]，丁基铵碘化铅[（BA）$_2$ PbI $_4$，BA = C $_4$ H $_9$ NH $_3^+$ ]和苄基铵碘化铅[（BNA）$_2$ PbI $_4$，BNA = C $_6$ H $_5$ CH $_2$ NH $_3^+$ ]。我们专注于1400-1600 cm $^{-1}$范围内的分子成分的拉曼强度是最强的，并分配在实验中观察到的主要峰作为铵弯曲振动。我们采用密度泛函微扰理论的基础上的局域密度近似和冻结声子的方法的基础上的vdw-DF-cx功能找到定量的实验和计算的拉曼光谱之间的协议。此外，通过比较孤立的分子阳离子与附近的铅卤化物集群的振动光谱，我们显示了无机晶格框架调制的有机阳离子的振动特性。我们的结论是，拉曼活性的铵弯曲模式的性…
Ligand-Controlled Phonon Dynamics in CsPbBr3 Nanocrystals Revealed by Machine-Learned Interatomic Potentials
Georgia Institute of Technology（佐治亚理工学院）；Queens College, City University of New York（纽约市立大学皇后学院）；The Graduate Center, City University of New York（纽约市立大学研究生中心）
Unraveling the Roles of Shallow, Deep and Auger Trapping in Charge Carrier Recombination in Triple-Cation Perovskites
Lund University（隆德大学）；Leibniz Institute for Solid State and Materials Research Dresden（德累斯顿莱布尼兹固体与材料研究所）；Technical University of Dresden（德累斯顿工业大学）；Indian Institute of Technology Roorkee（鲁尔基印度理工学院）；Forschungszentrum Jülich（于利希研究中心）；University of Duisburg-Essen（杜伊斯堡-埃森大学）
Unraveling the defect landscape of wide-bandgap perovskites from electrical and photoelectrical characterization of thin films and solar cells
Institut Photovoltaïque d'Ile-de-France (IPVF)（法兰西岛光伏研究所）；Instituto de Física del Litoral (IFIS-Litoral), CONICET-UNL（海岸物理研究所，阿根廷国家科学研究和技术委员会-圣路易斯国立大学）；Facultad de Ingeniería Química, UNL（圣路易斯国立大学化学工程学院）；Instituto de Ciencia Molecular, Universidad de Valencia（瓦伦西亚大学分子科学研究所）
Perovskite Nanocrystals as Emerging Single-Photon Emitters: Progress, Challenges, and Opportunities
Donostia International Physics Center (DIPC)（圣塞巴斯蒂安国际物理中心）；Centro de Física de Materiales (CFM)（材料物理中心）；University of the Basque Country (UPV/EHU)（巴斯克大学）；IKERBASQUE, Basque Foundation for Science（伊克尔巴斯基克，巴斯克科学基金会）
