Molecular Engineering in 2D Halide Perovskites

• Grant number: 23/13013-5
• Support Opportunities: Scholarships in Brazil - Master
• Start date: April 01, 2024
• End date: January 31, 2026
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Gustavo Martini Dalpian
• Grantee: Jesus Camilo Diaz Olivella
• Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil

Abstract

Two-dimensional perovskites have garnered significant attention in recent years due to their potential as high-performance absorbers in solar cells. In comparison to their three-dimensional counterparts, these materials exhibit improved stability, making them promising candidates for next-generation photovoltaic applications. These materials consist of alternating layers of inorganic perovskite components and organic spacer molecules, offering a versatile platform for materials engineering. However, a critical challenge associated with two-dimensional perovskites is their limited conductivity perpendicular to the planes. This reduced conductivity hampers their overall efficiency and performance as solar cell absorbers. To address this issue, this project aims to identify and design novel spacer molecules capable of finely tuning the conductivity of these materials. Leveraging ab initio high throughput calculations, we will systematically explore a diverse range of spacer molecules. Our focus will be on identifying molecules with energy levels near the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of the inorganic perovskite layers. By engineering a specific band offset between the spacer and perovskite layers, we intend to enhance the conductivity of two-dimensional perovskite materials. This research endeavors to advance our understanding of the design principles behind spacer molecules in two-dimensional perovskites, with the ultimate goal of optimizing their electrical properties for improved solar cell performance. The outcomes of this project could potentially unlock new avenues for the development of efficient and stable photovoltaic materials, contributing to the sustainable future of renewable energy.