Investigação das propriedades estruturais e eletrônicas do sílicio bulk utilizando métodos de primeiros princípios
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 e...
| Autor principal: | Barbosa, Rafael Rodrigues |
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| Grau: | Monografia |
| Idioma: | pt_BR |
| Publicado em: |
Universidade Federal do Tocantins
2021
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| Assuntos: | |
| Acesso em linha: |
http://hdl.handle.net/11612/3095 |
| Resumo: |
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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. |