Efeitos da deformação nas propriedades mecânicas, ópticas e eletrônicas de grafinos-α e γ

Abstract

The present work aimed to study the effects of applying stress to nanostructures, more specifically how the optical, mechanical and electronic properties change as we apply stress to the structure. The nanostructures studied in this work were Graphynes, which are two-dimensional composite structures Graphene-like, but arranged differently. In Graphene we have carbons interconnected forming a hexagonal network, also called 'honeycomb", while Graphyne, which is also a network formed by carbons, has a slightly more complicated formation, with hexagons interconnected as if they were vertices of a triangle. Graphynes are divided into several types, differing in the way the carbons are arranged and the number of triple bonds they make between them. In this work, we will investigate the behavior of alpha and gamma graphynes composed only of carbon or boron nitride. We will see what happens to these structures when we apply stress, causing them to deform. The properties studied in this work will be electronic, optical and mechanical, leaving other properties for future investigation. We will see that, in addition to other results, we can easily manipulate its optical properties, modifying the way the material behaves when we shine light on it. We will show how to do this computationally with the help of the SIESTA program, which was fundamental for the study.