Estudo das propriedades eletrônicas, magnética e óptica do Penta-BN

Abstract

Since the synthesis of graphene, two-dimensional nanomaterials (2D), gain strength in the number of researches conducted. We know that the properties of graphene and boron nitrate (h-BN) led to a process of investigation of lateral heterostructures composed of two materials, where the diferent configurations of interfaces and the efects caused by them were analyzed. Other research inspired by Pentagrafene led to a theoretical work involving a study of Pentagrafeno nanoribbons, in which they performed diferent combinations of edges and analyzed the efects they would cause in the material. In this dissertation, we use calculations of first principles, based on the Density Functional Theory (DFT), using the Generalized Gradient Approximation (GGA) and the Perdew-Burke-Ernzerhof functional (PBE), used in optimizations and descriptions of structural, electronic and optical properties. The present dissertation is composed by the study of two materials. The first work deals with a study with Penta-BN nanoribbons with hydrogenated endings and infinite length. In order to calculate the e ects caused by the diferent combinations of edges, we investigated the structural, electronic and optical properties of the nanoribbons. Among the obtained results, we highlight the magnetic properties calculated for the nanoribbons of Penta-BN, because they present electronic states polarized by spin. Due to the intrinsic magnetic nature of the material, these nanoribbons become valuable for the development of new technological devices. In the second work, we performed a study of the efects of interface provoked in the lateral heterostructures composed by Penta-BN/Penta-Graphane. Through our calculations, we systematically consider possible interface configurations, since they have a significant impact on the electronic properties of these hybrid structures. For a better understanding, we show graphical results of the band structure, state density and optical properties for the worked heterostructures.