Banca de QUALIFICAÇÃO: FABIO HENRIQUE COUTINHO SILVEIRA

Uma banca de QUALIFICAÇÃO de MESTRADO foi cadastrada pelo programa.
DISCENTE: FABIO HENRIQUE COUTINHO SILVEIRA
DATA: 21/05/2021
HORA: 09:00
LOCAL: Plataforma Google Meet
TÍTULO: Investigação de Estruturas Híbridas de Nanotubos de Carbono e Nanofitas de TiO2 por Primeiros Princípios.
PALAVRAS-CHAVES: DFT, Titanium Dioxide, Carbon Nanotubes
PÁGINAS: 35
GRANDE ÁREA: Ciências Exatas e da Terra
ÁREA: Física
RESUMO:

Hybrid materials have been under great interest for potential applications on
high photocatalytics based technology. In this work we performed first principle
calculations over hybrid structures made of TiO2 nanoribbons and carbon nanotubes,
put together at different combinations. To perform these calculations, we used the
methodology based on the Density Functional Theory implemented on the Siesta code.
The TiO2 nanoribbons are about 50 Å wide, and the carbon semiconductor nanotubes
have chirality (11,0). Our calculations indicate that the eletronic structure of these
hybrid materials strongly depends on the position of the nanotube relative to the
nanoribbons. When the nanotube is placed on the top of the nanoribbon, the system
remains as a semiconductor. Nevertheless the side-edge placed nanotube has turned the
system onto a conductive system. Mulliken population analysis shows that there has
been charge transfer from the nanotube to the nanoribbon, which according to some
studies may cause this gap narrowing.

MEMBROS DA BANCA:
Externo ao Programa - 1689597 - ANDRE ALVES LINO
Presidente - 1548848 - EDUARDO COSTA GIRAO
Externo ao Programa - 1689475 - JONATHAN DA ROCHA MARTINS
Externo ao Programa - 1689767 - MAURISAN ALVES LINO