DOE OSTI · 3388443
Selective Bidentate Coordination Reconstructs Residual PbI 2 to Homogenize Interfacial Energetics in Perovskite Solar Cells
Abstract
Spatially heterogeneous interfacial energetics, often originating from residual lead iodide (PbI 2 ), represent a fundamental bottleneck to both the efficiency and operational stability of perovskite photovoltaics. Conventional PbI 2 passivation strategies based on monodentate ligands or highly polar solvents either interact weakly with PbI 2 or undesirably perturb the underlying three-dimensional perovskite lattice. Here, we report a diammonium bidentate strategy that selectively reconstructs residual PbI 2 into corner-sharing PbI 6 octahedra while preserving the bulk perovskite. Enabled by dual-site coordination, a newly designed thiophene-based bidentate ligand (MeXT) stabilizes PbI 6 units during passivation and establishes spatially homogeneous interfacial energetics. Perovskite solar cells incorporating MeXT achieve 26.19% power conversion efficiency and retain over 80% of their initial efficiency after 1000 h of continuous 1-sun illumination at 75 °C. This dual-anchor coordination passivation strategy establishes a general design principle for selectively treating residual PbI 2 and creating electronically coherent and operationally stable interfaces in perovskite photovoltaics.
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Tang, Yuanhao [Purdue Univ., West Lafayette, IN (United States); Emory Univ., Atlanta, GA (United States)] (ORCID:0000000248828195), Lin, Chenjian [Purdue Univ., West Lafayette, IN (United States); Emory Univ., Atlanta, GA (United States)] (ORCID:0000000288175133), Nian, Zhichen [Purdue Univ., West Lafayette, IN (United States); University of Notre Dame, IN (United States)], Gries, Thomas W. [Helmholtz-Zentrum Berlin (HZB), (Germany). German Research Centre for Materials and Energy], Kim, Jeong Hui [Purdue Univ., West Lafayette, IN (United States); Emory Univ., Atlanta, GA (United States)] (ORCID:0009000212065621), Pedersen, Kevin R. [Univ. of Kentucky, Lexington, KY (United States)], Yang, Yu-Ting [Purdue Univ., West Lafayette, IN (United States); Emory Univ., Atlanta, GA (United States)], Hill, Siddha [Helmholtz-Zentrum Berlin (HZB), (Germany). German Research Centre for Materials and Energy], Sathyaseelan, Vignesh [Purdue Univ., West Lafayette, IN (United States)] (ORCID:0009000973844005), Wang, Yunfei [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)], Yang, Hanjun [Purdue Univ., West Lafayette, IN (United States)] (ORCID:0000000268566559), Zhao, Han [Purdue Univ., West Lafayette, IN (United States)], Xu, Wenzhan [Emory Univ., Atlanta, GA (United States)], Liu, Zheng-Fei [Emory Univ., Atlanta, GA (United States)], Luo, Xiyu [Emory Univ., Atlanta, GA (United States)] (ORCID:0000000347676457), Li, Yanyan [Emory Univ., Atlanta, GA (United States)], Yuan, Chongli [Purdue Univ., West Lafayette, IN (United States)] (ORCID:0000000337650931), Huang, Libai [Purdue Univ., West Lafayette, IN (United States)] (ORCID:0000000199753624), Zhu, Chenhui [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)] (ORCID:0000000312635065), Graham, Kenneth R. [Univ. of Kentucky, Lexington, KY (United States)] (ORCID:0000000263873998), Musiienko, Artem [Helmholtz-Zentrum Berlin (HZB), (Germany). German Research Centre for Materials and Energy], Savoie, Brett M. [Purdue Univ., West Lafayette, IN (United States); University of Notre Dame, IN (United States)] (ORCID:0000000270394039), Dou, Letian [Purdue Univ., West Lafayette, IN (United States); Emory Univ., Atlanta, GA (United States)] (ORCID:0000000164118591). 2026-07-08. Selective Bidentate Coordination Reconstructs Residual PbI 2 to Homogenize Interfacial Energetics in Perovskite Solar Cells. https://doi.org/10.1021/jacs.6c05316
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