基于绿色反溶剂工程的钙钛矿结晶过程调控及其机理

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中图分类号：0482.31 文献标识码：ADOI：10.37188/CJL.20240201 CSTR：32170.14.CJL.20240201

Regulation of Perovskite Crystallization Processand ItsMechanism Based on Green Anti-solvent Engineering

LIU Zhijun，YANG Ping，KANG Tianli，LIUFengxia，XUXiaofei，LI Zhiyi，WEIWei* （R&DInstituteofFluidandPowderEngineering，DalianUniversityofTechnology，Dalian116O24，China） *Corresponding Author，E-mail：hjweiwei@dlut.edu.cn

Abstract：Ethyl acetate（EA）is commonlyused as a green anti-solvent for the preparation of perovskite films. However，its high polarityleads toan excessvelyfast extractionrate，whichcomplicates thecontrolof the nucleation andcrystallzationprocesss.Inthisstudy，weadjustedtheanti-solventextractionratebyadding n-hexane（Hex）to EA，which alowed to controlthe solution’s supersaturationand achieveadynamicequilibrium in the nucleation and growth processes of the crystals.Additionally，molecular dynamics simulation of the solvent and anti-solvent system was carriedoutusing Materials Studio software，and the interaction energy of the solvent and anti-solvent system was quantitatively calculated.The experimental results show thatthe average grain sizeof the perovskitefilm prepared by （204号 60 % N-Hex（i.e.， 60 % molar percentage of Hex in the anti-solvent）is 249 nm，which is 1 7 % and 7 1 % larger than films prepared with pure EA and pure Hex，respectively. The carrier lifetime was 225 ns，which is 2 7 % and 45 % （2号 longerthanthatoffilmsmadewithpureEAandpureHex，respectively.Furthermore，thecrystalplaneof this thin film（110）is the dominant crystal plane.The molecular dynamics calculations of this experiment suggest that the best perovskite film was obtained when the solvent and anti-solvent interaction energy is 1 3 8 5 k J / m o l ：

Keywords：perovskite；green；anti-solvent engineering；molecular dynamics

1引言

钙钛矿材料具有吸收系数高、载流子扩散长度长、带隙可调等优异性能-4]，是一种理想的光伏材料，已成功地用作高效光伏电池的光吸收层和电荷分离层。（剩余16376字）