Revealing the impact of organic spacers and cavity cations on quasi-2D perovskites via computational simulations.

ABSTRACT: Two-dimensional hybrid lead iodide perovskites based on methylammonium (MA) cation and butylammonium (BA) organic spacer-such as [Formula: see text]-are one of the most explored 2D hybrid perovskites in recent years. Correlating the atomistic profile of these systems with their optoelectronic properties is a challenge for theoretical approaches. Here, we employed first-principles calculations via density functional theory to show how the cation partially canceled dipole moments through the [Formula: see text] terminal impact the structural/electronic properties of the [Formula: see text] sublattices. Even though it is known that at high temperatures, the organic cation assumes a spherical-like configuration due to the rotation of the cations inside the cage, our results discuss the correct

SUBMITTER: Guedes-Sobrinho D 

PROVIDER: S-EPMC10023785 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature