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Updated: Jun 17, 2026
Influence of Hybrid Perovskite Fabrication Methods on Film Formation, Electronic Structure, and Solar Cell Performance
Published on: February 27, 2017
Crystal phase and composition synergy for optimized optoelectronic performance and carrier dynamics in Rb2Au2X6 (X =
Xifeng Fu1,2,3,4, Xue Li1,2,3,4, Chang Liu1,2,3,4
1State Key Laboratory of Functional Crystals and Devices, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, P. R. China. lymeng@fjirsm.ac.cn.
None:
All-inorganic gold halide perovskites exhibit excellent stability and tunable bandgaps, positioning them as environmentally sustainable alternatives to organic-inorganic lead halide perovskites in photovoltaics. A mechanistic understanding of how crystal phase and composition engineering regulates multi-level structural and electronic properties-thereby determining charge recombination dynamics and overall performance-requires systematical investigation. In this study, we synthesized Rb2Au2I6via hydrothermal methods, identifying a previously unreported monoclinic primitive (mP) phase, which is distinct from the known monoclinic C-centered (mC) phase. Additionally, we designed six partially chloride-substituted derivatives of Rb2Au2I6 with distinct space groups to facilitate bandgap tunability and optimize charge carrier dynamics. We employed multiscale simulations, combining first-principles calculations (HSE06 functional with spin-orbit coupling) and device-scale continuum models, to clarify the relationships among different crystal phases, compositional engineering, charge-carrier transport, and device performance. Our analysis identified mC-Rb2Au2Cl4I2 and mP-Rb2Au2Cl2I4 as optimal compositions, demonstrating superior thermal stability and optoelectronic properties. Device-scale modeling incorporating cross-scale parameter transfer reveals the kinetic mechanisms linking non-radiative recombination and charge transport imbalance. This approach directly predicts a power conversion efficiency of 20.42% for mC-Rb2Au2Cl4I2 under operating conditions. This study establishes a comprehensive, mechanism-guided roadmap for the rational design of high-efficiency, stable, all-inorganic gold halide perovskite materials through synergistic crystal phase and composition engineering.
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