Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites

Two-dimensional (2D) halide perovskites (HPs) are promising materials for various optoelectronic applications; yet, a comprehensive understanding of their dynamics is still elusive. Here, we offer insight into the dynamics of prototypical 2D HPs based on MAPbI3 as a function of linker molecule and t...

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Bibliographic Details
Published inACS energy letters Vol. 9; no. 8; pp. 3947 - 3954
Main Authors Fransson, Erik, Wiktor, Julia, Erhart, Paul
Format Journal Article
LanguageEnglish
Published American Chemical Society 09.08.2024
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Summary:Two-dimensional (2D) halide perovskites (HPs) are promising materials for various optoelectronic applications; yet, a comprehensive understanding of their dynamics is still elusive. Here, we offer insight into the dynamics of prototypical 2D HPs based on MAPbI3 as a function of linker molecule and the number of perovskite layers using atomic-scale simulations. We show that the layers closest to the linker undergo transitions that are distinct from those of the interior layers. These transitions can take place anywhere between a few tens of Kelvin degrees below and more than 100 K above the cubic–tetragonal transition of bulk MAPbI3. In combination with the thickness of the perovskite layer, this enables one to template phase transitions and tune the dynamics over a wide temperature range. Our results thereby reveal the details of an important and generalizable design mechanism for tuning the properties of these materials.
ISSN:2380-8195
2380-8195
DOI:10.1021/acsenergylett.4c01283