Physical Properties of 2D and 2.5D Materials: Computational Studies

• Grant number: 24/15033-6
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: March 01, 2025
• End date: February 28, 2029
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Alexandre Fontes da Fonseca
• Grantee: Guilherme Brunharo Kanegae
• Host Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil

Abstract

Two-dimensional materials, or simply "2D", are defined as one-atom-thick crystalline solids characterized by two types of physicochemical interactions: i) short-range or covalent bonds in the two-dimensional plane of the structure and ii) long-range van der Waals-type bonds between adjacent layers of the structure. Even 20 years after the publication of Novoselov and Geim's seminal paper reporting the isolation of an atomic-thick carbon sheet, graphene, research into 2D materials remains very active due in part to the limitations in graphene's electronic properties and the emergence of new ideas for applications. This project is dedicated to studying the physical properties of some 2D materials using theoretical and computational methods. Structures such as graphene, which are different 2D carbon structures, covalent organic networks and other 2D materials will be studied here. Mechanical, thermal and electronic properties will be studied using the appropriate theoretical tools. Some applications will be studied such as the so-called elastocaloric effect (eC), kirigami of 2D materials and the recent research proposal on "2.5D" materials. The concept of "2.5D materials" is defined as those containing or formed by 2D materials which, interacting with each other through van der Waals forces, have properties different from those of the corresponding individual 2D materials. The results will be compared with those published in the literature. Predictions about new properties or new structures will be published.