Exploration of Unique Bi-Dimensional Architectures: Unveiling Structural, Mechanical, and Transport Characteristics Beyond the Scope of van der Waals solids

• Grant number: 24/02253-8
• Support Opportunities: Regular Research Grants
• Start date: July 01, 2024
• End date: June 30, 2026
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Agreement: CNPq
• Principal Investigator: Douglas Soares Galvão
• Grantee: Douglas Soares Galvão
• Host Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• City of the host institution: Campinas
• Associated research grant: 13/08293-7 - CCES - Center for Computational Engineering and Sciences, AP.CEPID
• Associated scholarship(s): 24/11016-0 - Exploration of Unique Bi-Dimensional Architectures: Unveiling Structural, Mechanical, and Transport Characteristics Beyond the Scope of van der Waals solids, BP.JD

Abstract

The advent of graphene created a revolution in science, including several areas (physics, chemistry, materials science, etc.), and allowed the experimental realization/discovery of new materials with potential applications in important areas (renewable energies, sensors, environmental remediation, etc.). Due to the large number of possible/available materials, a computational approach to select good candidates for specific applications is very important. In this Project, we intend to investigate the structural, electronic, and mechanical properties of selected families of nanostructures. We intend to investigate classes of structures related to the recently experimentally realized new 2D structures, such as the hematene (obtained from 3D hematite), the so-called non-van der Waals solids. We intend to use well-established methodologies (DFT, quantum, and classical molecular dynamics). We also intend to use artificial intelligence methods to select the best candidates for specific applications. (AU)