Computational design of lead-free two-dimensional perovskites with chiral spacer molecules

• Grant number: 21/11095-9
• Support Opportunities: Scholarships abroad - Research Internship - Post-doctor
• Start date: May 01, 2022
• End date: April 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
• Supervisor: Volker Blum
• Host Institution: Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil
• Institution abroad: Duke University, United States
• Associated to the scholarship: 20/11560-0 - Computational assessment of the influence of polymorphic domains on the properties of hybrid perovskites, BP.PD

Abstract

Alternate organic-inorganic stacking forming two-dimensional hybrid organic-inorganic perovskites is way to overcome stability issues associated to their three-dimensional counterparts. Substituting the toxic Pb atoms by others is also a way to solve another major drawback in traditional perovskites. To address these issues while searching for new functional materials mainly envisaging spintronics applications, we propose a theoretical investigation into Pb-free two-dimensional perovskites with chiral spacers, since lacking of mirror and inversion symmetries in chiral molecules insert a degree of freedom capable of providing an efficient way to enhance Rashba-Dresselhaus splitting. We intend to develop this investigation abroad by providing an abroad internship for the recipient in the Ab Initio Materials Simulations at Duke Group, led by Prof. Dr. Volker Blum, a leading scientist at theoretical condensed matter research. We will conduct our research with an additional partner, Prof. Dr. David Mitzi, at Duke University, a leading experimental scientist in the field to validate computational findings by experiment and vice versa. (AU)