Accelerating materials discovery by high-throughput GIWAXS characterization of quasi-2D formamidinium metal halide perovskites

10 April 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

The intriguing functionalities of emerging quasi-two-dimensional (2D) metal halide perovskites (MHPs) have led to further exploration of this material class for sustainable and scalable optoelectronic applications. However, the chemical complexities in precursors – primarily determined by the 2D:3D compositional ratio – results in the uncontrolled phase heterogeneities in these materials, which compromises the optoelectronic performances. Yet, this phenomenon remains poorly understood due to the massive quasi-2D compositional space. To systematically explore the fundamental principles, herein, a high-throughput automated synthesis-characterization workflow is designed and implemented to formamidinium (FA)-based quasi-2D MHP system. It is revealed that the stable 3D-like phases, where the α-FAPbI3 surface is passivated by 2D spacer molecules, exclusively emerge at the compositional range (35-55% of FAPbI3) deviating from the stoichiometric considerations. Quantitative crystallographic study via high-throughput grazing-incidence wide-angle X-ray scattering (GIWAXS) experiments integrated with automated peak analysis function, quickly reveals that the 3D-like phases are vertically aligned, facilitating vertical charge conduction that could be beneficial for optoelectronic applications. Together, our work clearly uncovers the optimal 2D:3D compositional range for complex quasi-2D MHP system realizing desired optoelectronic performances and stability. The automated experimental workflow significantly accelerates the materials discoveries and processing optimizations while providing fundamental insights into the complex materials systems.

Keywords

High-Throughput Workflow
GIWAXS
Quasi-2D Perovskites
Phase Distributions
Automated Synthesis
Automated Data Analysis

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