Computational assessment of the influence of polymorphic domains on the properties of hybrid perovskites

• Grant number: 20/11560-0
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: October 01, 2020
• End date: September 30, 2023
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Gustavo Martini Dalpian
• Grantee: Naidel Antonio Moreira dos Santos Caturello
• Host Institution: Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil
• Associated research grant: 17/02317-2 - Interfaces in materials: electronic, magnetic, structural and transport properties, AP.TEM
• Associated scholarship(s): 21/11095-9 - Computational design of lead-free two-dimensional perovskites with chiral spacer molecules, BE.EP.PD

Abstract

Hybrid perovskites may supply the growing needenergy consumption combined with the depletion of resourcesfrom non-renewable sources due to its superior characteristics in applicationsin solar cells, in addition to their possible applicationsin energy storage devices and in sensors and LEDs. Additionally, these materials serve as a platformfor the study of physical mechanisms, such as Rashba splitting and soft phonons, making them also importante from the point of view of Fundamental Physics. The presence of polymorphic domains in perovskites can modulate the general physicochemical properties of these materials. Therefore, this project aims to the detailed theoretical study of the modulation mechanisms of structural, electronic and energetic properties of these materials through the introduction of polymorphic domains. This project is part of the thematic project 17/02317-2 whose main theme is interfaces. In this context, we will analyze polymorphic domains in technologically relevant interfaces for the development of electronic devices. (AU)

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

CATURELLO, NAIDEL A. M. S.; SABINO, FERNANDO P.; SOUZA, JOSE A.; DALPIAN, GUSTAVO M.. Pressure-Induced Stabilization of Sodium Halide Perovskites. Journal of Physical Chemistry C, v. 126, n. 8, p. 7-pg., 2022-03-03. (19/21656-8, 18/15682-3, 17/02317-2, 20/11560-0)

XIE, YI; MORGENSTEIN, JACK; BOBAY, BENJAMIN G. G.; SONG, RUYI; CATURELLO, NAIDEL A. M. S.; SERCEL, PETER C. C.; BLUM, VOLKER; MITZI, DAVID B. B.. Chiral Cation Doping for Modulating Structural Symmetry of 2D Perovskites. Journal of the American Chemical Society, v. 145, n. 32, p. 14-pg., 2023-08-02. (20/11560-0)