Investigation of the Effect of Molecules Containing Sulfonamide Moiety Adsorbed on the FAPbI3 Perovskite Surface: A First-Principles Study DOI Creative Commons
Shiyan Yang, Yu Zhuang,

Youbo Dou

et al.

Molecules, Journal Year: 2025, Volume and Issue: 30(11), P. 2463 - 2463

Published: June 4, 2025

First-principles calculations were conducted to examine the impact of three sulfonamide-containing molecules (H4N2O2S, CH8N4O3S, and C2H2N6O4S) adsorbed on FAPbI3(001) perovskite surface, aiming establish a significant positive correlation between molecular structures their regulatory effects surface. A systematic comparison was evaluate adsorption stability two distinct surface terminations. The results show that all exhibit strong with C2H12N6O4S demonstrating most favorable binding due its extended frameworks multiple electron-donating/withdrawing groups. Simpler lacking carbon skeletons weaker less dependence termination. Ab initio dynamics simulations (AIMD) further corroborated thermal stable configurations at elevated temperatures. Electronic structure analysis reveals significantly reconstructs density states (DOS) PbI2-terminated inducing shifts in band-edge enhancing energy-level coupling orbitals states. In contrast, FAI-terminated shows interactions. Charge difference (CDD) indicates form coordination bonds (e.g., Pb–O, Pb–S, Pb–N) uncoordinated Pb atoms, facilitated by –SO2–NH2 Bader charge work function analyses indicate exhibits more pronounced electronic interfacial transfer. system demonstrates substantial reduction function. Optical property red-shift absorption edge along both XX YY directions for systems, accompanied enhanced intensity broadened spectral range. These findings suggest molecules, particularly skeletons, can effectively stabilize interface, optimize transport pathways, enhance light-harvesting performance.

Language: Английский

Investigation of the Effect of Molecules Containing Sulfonamide Moiety Adsorbed on the FAPbI3 Perovskite Surface: A First-Principles Study DOI Creative Commons
Shiyan Yang, Yu Zhuang,

Youbo Dou

et al.

Molecules, Journal Year: 2025, Volume and Issue: 30(11), P. 2463 - 2463

Published: June 4, 2025

First-principles calculations were conducted to examine the impact of three sulfonamide-containing molecules (H4N2O2S, CH8N4O3S, and C2H2N6O4S) adsorbed on FAPbI3(001) perovskite surface, aiming establish a significant positive correlation between molecular structures their regulatory effects surface. A systematic comparison was evaluate adsorption stability two distinct surface terminations. The results show that all exhibit strong with C2H12N6O4S demonstrating most favorable binding due its extended frameworks multiple electron-donating/withdrawing groups. Simpler lacking carbon skeletons weaker less dependence termination. Ab initio dynamics simulations (AIMD) further corroborated thermal stable configurations at elevated temperatures. Electronic structure analysis reveals significantly reconstructs density states (DOS) PbI2-terminated inducing shifts in band-edge enhancing energy-level coupling orbitals states. In contrast, FAI-terminated shows interactions. Charge difference (CDD) indicates form coordination bonds (e.g., Pb–O, Pb–S, Pb–N) uncoordinated Pb atoms, facilitated by –SO2–NH2 Bader charge work function analyses indicate exhibits more pronounced electronic interfacial transfer. system demonstrates substantial reduction function. Optical property red-shift absorption edge along both XX YY directions for systems, accompanied enhanced intensity broadened spectral range. These findings suggest molecules, particularly skeletons, can effectively stabilize interface, optimize transport pathways, enhance light-harvesting performance.

Language: Английский

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