Tuning the properties of low dimensional halide perovskites

• Grant number: 24/21590-5
• Support Opportunities: Scholarships in Brazil - Doctorate (Direct)
• Start date: February 01, 2025
• End date: January 31, 2029
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Gustavo Martini Dalpian
• Grantee: Gabriel Xavier Pereira
• 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

This project aims to computationally optimize low-dimensional halide perovskites for advanced optoelectronic applications by leveraging ab initio calculations, high-throughput simulations, materials informatics, and machine learning techniques. Halide perovskites are known for their unique optical and electronic properties, which make them promising candidates for use in photovoltaics and light-emitting devices. The project will investigate the structural stability, electronic structure, and excitonic properties of these materials, focusing on quantum dots and 2D perovskites. Key objectives include calculating surface energy for various facets of perovskites, exploring the electronic behavior of twisted perovskites using tight-binding models, and optimizing organic ligands to influence material stability and properties. Machine learning will be integrated to accelerate the discovery of novel materials by rapidly screening and predicting the effects of ligand modifications and surface passivation. Through this computational approach, the project aims to advance the development of tailored perovskite materials, facilitating the creation of efficient and high-performance optoelectronic devices.