Lee, Uijoon Shin, Min Kyoung Lee, Heejun Kang, Byungsoo Kim, Minseok Han, Sooyoung Kim, Taehee Son, Hae Jung Lee, Phillip Cheacharoen, Rongrong Kim, Dong Hoe Bang, Joonho Hong, Jongin Jang, Yoon Hee 2025-03-23T12:00:17Z 2025-03-23T12:00:17Z 2025-03-19 2025-03 https://pubs.kist.re.kr/handle/201004/152083 The fine-tuning of the interfacial properties between the hole transport layer (HTL) and the active perovskite layer is important to achieve high efficiency in inverted perovskite solar cells (PSCs). Interfacial layers are crucial in aligning energy levels and mitigating defect-induced losses, thereby facilitating charge transfer and device stability. This study introduces an advanced interfacial engineering technique via utilization of an asymmetric monobromo-substituted carbazole-based molecular modifier, [4-(3-bromo-9H-carbazol-9-yl)butyl]phosphonic acid (3Br-Cz-4PA), to improve the compatibility between the underlying HTL of poly[bis(4-phenyl)(2,4,6trimethylphenyl)amine] (PTAA) and the perovskite layer of methylammonium lead iodide (MAPbI3). Through the integrated density functional theory calculations and empirical studies, it is revealed that 3Br-Cz-4PA not only passivates undercoordinated Pb defects but also facilitates hole extraction by suppressing non-radiative recombination. Moreover, this approach yields a notable improvement in the grain growth and crystallinity of perovskite films. Consequently, PSCs enhanced with 3Br-Cz-4PA demonstrate a remarkable power conversion efficiency of 19.3 %, minimal hysteresis, and superior shelf-life stability, positioning this methodology as a substantial leap forward photovoltaic technology. English Elsevier Interfacial engineering with a monobromo-carbazole-based molecular modifier for a robust PTAA/perovskite heterointerface Article 10.1016/j.surfin.2025.106094 1 Surfaces and Interfaces, v.61 Surfaces and Interfaces 61 Y scie scopus 001436748300001 2-s2.0-85218973946 Chemistry, Physical Materials Science, Coatings & Films Physics, Applied Physics, Condensed Matter Chemistry Materials Science Physics Article PEROVSKITE SOLAR-CELLS PERFORMANCE Hole transport layer Self-assembled monolayer PTAA MAPbI3 Perovskite solar cell