ES22-Ovčar
2022 Workshop on Recent Developments in Electronic Structure (ES22) Poster Session
Author: Ovčar, Juraj - Ruđer Bošković Institute, Zagreb, Croatia
Title: An Insight into Halide Ordering in Mixed-Halide 2D Perovskites via Global Structure Optimization
Abstract: Hybrid quasi-two-dimensional perovskites (Q2DPs) are a class of materials consisting of lead-halide perovskite slabs intercalated with (bi)layers of organic cations. This pronounced anisotropy leads to quantum and dielectric confinement of the charge carriers to the quasi-2D perovskite layers, giving rise to widely tunable physical properties beneficial for optoelectronic and photovoltaic applications. The tunability of the physical properties stems from the great variety of possibilities in choosing the particular chemical composition of the material. This poster presents a computational method, dubbed GO-MHALP (Global Optimization by Minima Hopping Algorithm for Layered Perovskites), which intends to predict the crystal structure of Q2DPs for a given chemical composition utilizing a combined classical potential & DFT approach. We use GO-MHALP in a joint experimental and computational investigation to show that mixing iodine and bromide halides allows for synthesis of a Q2DP with the bulky tert-butyl ammonium cation.
Other authors: Lončarić, Ivor; Grisanti, Luca; Mladineo, Bruno; Popović Jasminka (Ruđer Bošković Institute, Zagreb, Croatia); Djurišić, Aleksandra (The University of Hong Kong, Hong Kong)
An Insight into Halide Ordering in Mixed-Halide 2D Perovskites via Global Structure Optimization