Investigação das propriedades estruturais e eletrônicas do sílicio bulk utilizando métodos de primeiros princípios

Abstract

There is a substantial interest in the investigation of Si bulk because it is traditionally used in the construction of the most integrated circuits used in consumer electronics and plays an important role in the modern industry. Therefore, Si bulk is one of the most investigated systems either experimental or theoretical point of view. The prime purpose of this work is to offer a introduction to the area of ab initio simulation of materials properties and to do that, we present a theoretical investigation of the structural and electronic properties of Si bulk. Our methodology is based on Density Functional Theory (DFT) as implementend in the open source code Quantum Espresso (or PWSCF). Most of the discussion in this work focuses on influence of exchange correlation approximation on the properties obtained for this semiconductor. All results obtained achieves good agreement with experimental data and corroborate the ability to describe, at the atomistic scale, the quantum mechanical behavior of materials.