Benzodithiophene-Based Hole Transporters with Anchoring Groups for Perovskite Applications: A DFT Study

• Grant number: 25/22838-3
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: November 01, 2025
• End date: October 31, 2026
• Field of knowledge: Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics
• Principal Investigator: Augusto Batagin Neto
• Grantee: Mariana Margarido do Amaral Fonseca
• Host Institution: Instituto de Ciência e Engenharia. Universidade Estadual Paulista (UNESP). Campus Experimental de Itapeva. Itapeva , SP, Brazil
• Associated research grant: 25/09784-1 - Organic compounds for solar cell applications: molecular modeling studies, AP.R

Abstract

The stability and efficiency of perovskite-based solar devices (PSCs) are directly associated with the quality and performance of their charge-transporting layers. In this subproject, we propose a theoretical study based on electronic structure calculations (ESC) employing density functional theory (DFT), focused on the design and performance evaluation of benzodithiophene-based hole-transporting compounds. In particular, we will explore the modification of molecular terminations through the introduction of anchoring groups with coordination potential to ions present in the active layer of PSCs, aiming to enhance interfacial stability and the electronic performance of the devices. Various electronic and chemical reactivity properties will be analyzed, as well as the complexation ability of these materials with relevant metal cations (such as Pb²¿ and Sn²¿), in addition to their energetic alignment compatibility with active layers. Overall, this study aims to provide guidelines for the rational development of more stable and efficient charge-transporting materials for PSC applications.