Tailoring Interface Energies via Phosphonic Acids to Grow and Stabilize Cubic FAPI3 Deposited by Thermal Evaporation

被引:11
作者
Castro-Mendez, Andres-Felipe [1 ]
Jahanbakhshi, Farzaneh [2 ]
LaFollette, Diana K. [1 ]
Lawrie, Benjamin J. [3 ,4 ]
Li, Ruipeng [5 ]
Perini, Carlo A. R. [1 ]
Rappe, Andrew M. [2 ]
Correa-Baena, Juan-Pablo [1 ,6 ]
机构
[1] Georgia Inst Technol, Sch Mat Sci & Engn, Atlanta, GA 30332 USA
[2] Univ Penn, Dept Chem, Philadelphia, PA 19104 USA
[3] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA
[4] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA
[5] Brookhaven Natl Lab, Natl Synchrotron Light Source NSLS II 2, Upton, NY 11967 USA
[6] Georgia Inst Technol, Sch Chem & Biochem, Atlanta, GA 30332 USA
基金
美国国家航空航天局; 美国国家科学基金会;
关键词
PEROVSKITE SOLAR-CELLS; HALIDE PEROVSKITES; LATTICE STRAIN; FORMAMIDINIUM;
D O I
10.1021/jacs.4c03911
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Coevaporation of formamidinium lead iodide (FAPbI(3)) is a promising route for the fabrication of highly efficient and scalable optoelectronic devices, such as perovskite solar cells. However, it poses experimental challenges in achieving stoichiometric FAPbI(3) films with a cubic structure (alpha-FAPbI(3)). In this work, we show that undesired hexagonal phases of both PbI2 and FAPbI(3) form during thermal evaporation, including the well-known 2H-FAPbI(3), which are detrimental for optoelectronic performance. We demonstrate the growth of alpha-FAPbI(3) at room temperature via thermal evaporation by depositing phosphonic acids (PAc) on substrates and subsequently coevaporating PbI2 and formamidinium iodide. We use density-functional theory to develop a theoretical model to understand the relative growth energetics of the alpha and 2H phases of FAPbI(3) for different molecular interactions. Experiments and theory show that the presence of PAc molecules stabilizes the formation of alpha-FAPbI(3) in thin films when excess molecules are available to migrate during growth. This migration of molecules facilitates the continued presence of adsorbed organic precursors at the free surface throughout the evaporation, which lowers the growth energy of the alpha-FAPbI(3) phase. Our theoretical analyses of PAc molecule-molecule interactions show that ligands can form hydrogen bonding to reduce the migration rate of the molecules through the deposited film, limiting the effects on the crystal structure stabilization. Our results also show that the phase stabilization with molecules that migrate is long-lasting and resistant to moist air. These findings enable reliable formation and processing of alpha-FAPbI(3) films via vapor deposition.
引用
收藏
页码:18459 / 18469
页数:11
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