Banca de QUALIFICAÇÃO: JOÃO PEDRO OSÓRIO CERCEAU

Uma banca de QUALIFICAÇÃO de MESTRADO foi cadastrada pelo programa.
DISCENTE : JOÃO PEDRO OSÓRIO CERCEAU
DATA : 30/08/2022
HORA: 14:00
LOCAL: Campus Santo André - SP
TÍTULO:

Band gap engineering through defects in NaTaO3 and NaNbO3: A theoretical approach.

PÁGINAS: 50
GRANDE ÁREA: Ciências Exatas e da Terra
ÁREA: Física
SUBÁREA: Física da Matéria Condensada
ESPECIALIDADE: Estruturas Eletrônicas e Propriedades Elétricas de Superfícies; Interf. e Partículas
RESUMO:

The energy needs of the 21st century, together with the urgency of global warming, make the green transition a necessity for the
 coming decades. One of the promising alternatives, green hydrogen, demands, among other technologies, the development of
 more efficient, cheaper semiconductor materials, with less polluting synthesis processes and fewer toxic byproducts. Among the
 combinations of materials that can match the semiconductor characteristics necessary for water photocatalysis, the perovskites 
tantalate and sodium niobate are promising to achieve a smaller band gap. With minimum conduction band levels close to the
 photoreduction potential of water (0 V), and maximum valence band levels close to the photooxidation potential (1.23 V). The work,
 based on density functional theory (DFT), aims to analyze the possibility of optimizing the photocatalyst material, from doping, 
under the criterion of defect formation energies, relating the thermodynamic conditions of material formation in the processes of 
synthesis described in the literature, the thermodynamic stabilization of the material structure. Starting with simulated structural 
variations, an optimal concentration was validated for the smallest possible band gap, later modeling other factors related to the
 hydrothermal synthesis process. The results showed the same trends of energy stabilization validated in comparison to the
 literature with similar codoping studies carried out with tungsten and nitrogen in the same perovskites.

MEMBROS DA BANCA:
Presidente - Interno ao Programa - 1282172 - ROBERTO GOMES DE AGUIAR VEIGA
Membro Titular - Examinador(a) Interno ao Programa - 1765425 - MARCIO GUSTAVO DI VERNIERI CUPPARI
Membro Titular - Examinador(a) Externo ao Programa - 1544394 - PAULA HOMEM DE MELLO
Membro Suplente - Examinador(a) Interno ao Programa - 1671292 - SYDNEY FERREIRA SANTOS
Membro Suplente - Examinador(a) Externo ao Programa - 1957564 - CEDRIC ROCHA LEAO