Following the reaction: computational spectroscopy of chalcogenide perovskite BaZrS 3 Prakriti Kayastha and Giulia Longo Northumbria University, UK
The perovskite ABX 3 class of materials show great promise as photovoltaic materials, with low production costs, high efficiencies and a wide range tunability through structural and compositional variation. The most successful of these perovskites are lead-based halide perovskites. However, there are several outstanding questions around their toxicity and stability of these materials. Chalcogenide-based perovskites, with a less toxic transition metal on the B-site, have been proposed to address both of these issues. In particular, BaZrS 3 has been recently fabricated in the lab but there are relatively few computational studies to support this experimental work. Here we present results from calculations using Density Functional Theory and lattice dynamics. In particular, we will analyse the electronic structure of BaZrS 3 and evaluate the dynamical properties (phonon bandstructure) of this system. We will also discuss how our predictions will be used to support synthesis of the material via ball-milling and hot-injection nanoparticle synthesis. With this work, we hope to highlight how electronic structure methods can support experimental work and accelerate materials design.
P10
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