UMA ANÁLISE DAS CARACTERÍSTICAS ESTRUTURAIS DO SILÍCIO APLICANDO MÉTODOS DE PRIMEIROS PRINCÍPIOS

Abstract

Silicon is a semiconductor material widely used in the electronics industry, therefore, an accurate understanding of its structural properties is essential to optimize its applications in devices such as transistors, integrated circuits, solar cells. Furthermore, silicon-based components are widely used in sensors for automobiles, medical devices and automation systems. Thus, this work aims to provide an introductory analysis of the crystalline and electronic structure of silicon, using simulations performed in Quantum ESPRESSO, based on first-principles methods. The methodology used was Density Functional Theory (DFT), an ab initio method for solving the Schrodinger equation, using a PBE (Perdew-Burke-Ernzerhof) functional. In particular, an analysis was made of the result of the approximation applied to the exchange and correlation term of the density functional, an area that undoubtedly represents one of the focuses of greatest research activity today. The results obtained for the structural and electronic properties of silicon show good alignment with experimental data, reinforcing the relevance of computational simulations in the study and development of materials.