Snaith, H. J. Present status and future prospects of perovskite photovoltaics. Nat. Mater. 17, 372–376 (2018).
Park, S. M. et al. Low-loss contacts on textured substrates for inverted perovskite solar cells. Nature 624, 289–294 (2023).
Lin, R. et al. All-perovskite tandem solar cells with improved grain surface passivation. Nature 603, 73–78 (2022).
Azmi, R. et al. Double-side 2D/3D heterojunctions for inverted perovskite solar cells. Nature 628, 93–98 (2024).
Shen, Z. et al. Precise synthesis of advanced polyarylamines for efficient perovskite solar cells. Nat. Mater. 24, 1450–1456 (2025).
Wang, Y. et al. Teaching an old anchoring group new tricks: enabling low-cost, eco-friendly hole-transporting materials for efficient and stable perovskite solar cells. J. Am. Chem. Soc. 142, 16632–16643 (2020).
He, R. et al. Improving interface quality for 1-cm2 all-perovskite tandem solar cells. Nature 618, 80–86 (2023).
Zhao, K. et al. Peri-fused polyaromatic molecular contacts for perovskite solar cells. Nature 632, 301–306 (2024).
Al-Ashouri, A. et al. Conformal monolayer contacts with lossless interfaces for perovskite single junction and monolithic tandem solar cells. Energy Environ. Sci. 12, 3356–3369 (2019).
Li, Z. et al. Stabilized hole-selective layer for high-performance inverted p–i–n perovskite solar cells. Science 382, 284–289 (2023).
Qu, G. et al. Conjugated linker-boosted self-assembled monolayer molecule for inverted perovskite solar cells. Joule 8, 2123–2134 (2024).
Magomedov, A. et al. Self-assembled hole transporting monolayer for highly efficient perovskite solar cells. Adv. Energy Mater. 8, 1801892 (2018).
Jiang, W. et al. π-Expanded carbazoles as hole-selective self-assembled monolayers for high-performance perovskite solar cells. Angew. Chem. Int. Ed. 134, e202213560 (2022).
Paniagua, S. A. et al. Phosphonic acids for interfacial engineering of transparent conductive oxides. Chem. Rev. 116, 7117–7158 (2016).
Li, M., Liu, M., Qi, F., Lin, F. R. & Jen, A. K.-Y. Self-assembled monolayers for interfacial engineering in solution-processed thin-film electronic devices: design, fabrication, and applications. Chem. Rev. 124, 2138–2204 (2024).
Luo, C. et al. Engineering bonding sites enables uniform and robust self-assembled monolayer for stable perovskite solar cells. Nat. Mater. 24, 1265–1272 (2025).
Ji, X. et al. Efficient wide-bandgap perovskite solar cells with open-circuit voltage deficit below 0.4 V via hole-selective interface engineering. Sci. China Chem. 67, 2102–2110 (2024).
Zhan, L., Zhang, L., Li, Y., Cai, H. & Wu, Y. Performance and stability enhancement of hole-transporting materials in inverted perovskite solar cells. ACS Appl. Energy Mater. 8, 3985–3996 (2025).
Zhou, J. et al. Molecular contacts with an orthogonal π-skeleton induce amorphization to enhance perovskite solar cell performance. Nat. Chem. 17, 564–570 (2025).
Zhang, S. et al. Self-assembled π-conjugated hole-selective molecules for UV-resistant high-efficiency perovskite solar cells. Angew. Chem. Int. Ed. 64, e202508782 (2025).
Li, C. et al. Fully aromatic self-assembled hole-selective layer toward efficient inverted wide-bandgap perovskite solar cells with ultraviolet resistance. Angew. Chem. Int. Ed. 63, e202315281 (2024).
Wan, X. et al. Thermal stability of phosphonic acid self-assembled monolayers on alumina substrates. J. Phys. Chem. C 124, 2531–2542 (2020).
Atanasov, V. et al. Synergistically integrated phosphonated poly(pentafluorostyrene) for fuel cells. Nat. Mater. 20, 370–377 (2021).
Fei, C. et al. Strong-bonding hole-transport layers reduce ultraviolet degradation of perovskite solar cells. Science 384, 1126–1134 (2024).
Luo, C. et al. Engineering the buried interface in perovskite solar cells via lattice-matched electron transport layer. Nat. Photon. 17, 856–864 (2023).
Zhan, L. et al. Reinforced perovskite-substrate interfaces via multi-sited and dual-sided anchoring. Adv. Mater. 37, 2506048 (2025).
Chen, X. et al. Studies on the effect of solvents on self-assembled monolayers formed from organophosphonic acids on indium tin oxide. Langmuir 28, 9487–9495 (2012).
Zhang, S. et al. Minimizing buried interfacial defects for efficient inverted perovskite solar cells. Science 380, 404–409 (2023).
Tang, H. et al. Reinforcing self-assembly of hole transport molecules for stable inverted perovskite solar cells. Science 383, 1236–1240 (2024).
Isikgor, F. H. et al. Molecular engineering of contact interfaces for high-performance perovskite solar cells. Nat. Rev. Mater. 8, 89–108 (2022).
Jiang, W. et al. Toughened self-assembled monolayers for durable perovskite solar cells. Nature 646, 95–101 (2025).
Anderson, K. L. & Edwards, M. A. A tutorial for scanning electrochemical cell microscopy (SECCM) measurements: step-by-step instructions, visual resources, and guidance for first experiments. ACS Meas. Sci. Au 5, 160–177 (2025).
Wu, W. et al. Stable and uniform self-assembled organic diradical molecules for perovskite photovoltaics. Science 389, 195–199 (2025).
Ulman, A. Formation and structure of self-assembled monolayers. Chem. Rev. 96, 1533–1554 (1996).
Zhang, S., Baker, J. & Pulay, P. A reliable and efficient first principles-based method for predicting pKa values. 1. Methodology. J. Phys. Chem. A 114, 425–431 (2010).
Liptak, M. D. & Shields, G. C. Accurate p Ka calculations for carboxylic acids using complete basis set and gaussian-n models combined with CPCM continuum solvation methods. J. Am. Chem. Soc. 123, 7314–7319 (2001).
Frisch, M. J., Head-Gordon, M. & Pople, J. A. A direct MP2 gradient method. Chem. Phys. Lett. 166, 275–280 (1990).
Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169–11186 (1996).
Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953–17979 (1994).
Goedecker, S., Teter, M. & Hutter, J. Separable dual-space Gaussian pseudopotentials. Phys. Rev. B 54, 1703–1710 (1996).
Lee, K., Murray, ÉD., Kong, L., Lundqvist, B. I. & Langreth, D. C. Higher-accuracy van der Waals density functional. Phys. Rev. B 82, 081101 (2010).