Effect of Structural Distortions in Antiperovskites for New Energy Applications

• Grant number: 24/10655-9
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: September 01, 2024
• End date: August 31, 2025
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Matheus Paes Lima
• Grantee: Daniel Barelli Sambini
• Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil
• Company: Universidade de São Paulo (USP). Instituto de Química de São Carlos (IQSC)
• Associated research grant: 17/11631-2 - CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications, AP.PCPE

Abstract

Currently, there is a demand for new clean and renewable energy sources to sustainably restructure our energy matrix. In this context, this research project aims to explore the potential of antiperovskites (APVKs) as promising materials for energy conversion and storage. The structure of APVKs is analogous to the widely studied perovskites (PVKs), as both are (ideally) crystals with a cubic unit cell and chemical formula ABX3, but with cationic and anionic occupations reversed at the A, B, and X sites. Recent studies show the structural stability and potential of APVKs in renewable energy applications. Several APVKs have already been synthesized, such as ISLi3, ISNa3, and ISAg3, exhibiting interesting characteristics such as greater stability and increased ionic conductivity. Moreover, simulations based on density functional theory (DFT) allow for the exploration of the optoelectronic properties of APVKs, helping to identify possible high-performance materials. Structural distortions, widely studied in PVKs, correlate with their optoelectronic properties, but studies of these distortions in APVKs are rare. The main objective of this project is to unravel the role of structural distortions in the optoelectronic properties of APVKs through ab initio simulations, investigating ABX3 compositions (B=O, S, Se; X=noble or alkaline metals; A=halides) and eight distinct structural phases. We aim to identify stable phases, lattice parameters, semiconductor materials promising for photovoltaic applications, and compare the properties of APVKs with PVKs to evaluate their potential for new applications.