Impact of Surface Adsorbates and Dimensionality on Templating of Halide Perovskites
Fuente:
arXiv
Salvato in:
| Autori principali: | , , |
|---|---|
| Natura: | Preprint |
| Pubblicazione: |
2024
|
| Soggetti: | |
| Accesso online: | |
| Tags: |
Aggiungi Tag
Nessun Tag, puoi essere il primo ad aggiungerne!!
|
| _version_ | 1866909286436700160 |
|---|---|
| author | Fransson, Erik Wiktor, Julia Erhart, Paul |
| author_facet | Fransson, Erik Wiktor, Julia Erhart, Paul |
| contents | 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 MAPbI$_3$ 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 below to more than 100 K above the cubic-tetragonal transition of bulk MAPbI$_3$. 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2405_08336 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Impact of Surface Adsorbates and Dimensionality on Templating of Halide Perovskites Fransson, Erik Wiktor, Julia Erhart, Paul Materials Science Mesoscale and Nanoscale Physics Computational Physics 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 MAPbI$_3$ 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 below to more than 100 K above the cubic-tetragonal transition of bulk MAPbI$_3$. 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. |
| title | Impact of Surface Adsorbates and Dimensionality on Templating of Halide Perovskites |
| topic | Materials Science Mesoscale and Nanoscale Physics Computational Physics |
| url | https://arxiv.org/abs/2405.08336 |