Enhancing the Stability of Perovskites: Effects of Temperature and Pressure on Extended Defects and Grain Boundaries

• Grant number: 24/21550-3
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: June 01, 2025
• End date: May 31, 2028
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Gustavo Martini Dalpian
• Grantee: Lucas Martin Farigliano
• Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Associated research grant: 23/09820-2 - Materials by design: from quantum materials to energy applications, AP.TEM

Abstract

Halide perovskites have emerged as promising materials for solar energy and optoelectronic applications due to their high efficiency and tunable electronic properties. However, stability remains a significant challenge for their implementation in commercial devices. Structural defects, such as grain boundaries, play a crucial role in the stability and electronic properties of these materials. Understanding how these defects affect the structure and functionality of perovskites is essential to enhance their durability and performance.This project aims to investigate, through advanced simulations, the stability and structural and electronic properties of extended defects in halide perovskites, specifically in CsPbBr3 and CsPbI3, two of the most relevant perovskites in this field. Ab initio molecular dynamics simulations, DFT calculations, and molecular dynamics using interaction potentials trained with machine learning techniques will be conducted. The research will also address the formation of CsPbBrxI(3-x) alloys, providing a broader understanding of the effects of local environments on the stability of grain boundaries.