Banca de DEFESA: ÓSCAR SILVA MOSQUERA

Uma banca de DEFESA de MESTRADO foi cadastrada pelo programa.
DISCENTE : ÓSCAR SILVA MOSQUERA
DATA : 03/09/2024
HORA: 14:00
LOCAL: Auditorio 801 bloco B
TÍTULO:

Analysis of the organic spacer Histidinei n Perovskitas Ruddlesden-Popper 2D by calculations of Molecular Dynamics and Density Functional Theory

PÁGINAS: 100
RESUMO:

2D Rdlesden-Popper perovskites (RP-2D) with layered crystalline structures have recently garnered interest in the field of renewable and green energy research due to their remarkable optoelectronic properties for solar cell applications, such as high conversion efficiency and a high absorption coefficient in the visible spectrum. Recently, the addition of the amino acid histidine as a spacer
in the structure has been shown to increase photochemical stability as well as add magnetic degrees of freedom to the system. The synthesis of these RP-2D structures requires prior knowledge regarding the efficiency of 3D organic and inorganic structures, and their losses due to instabilities when exposed to environmental variables such as humidity, temperature, and solar radiation
(degradation). In this context, inserting larger molecules provides a new area of study where the efficiencies of these new structures now directly depend on the inserted organic molecule. In our analysis, we will attempt to demonstrate the interaction between the organic molecule histidine and the perovskite structure through first-principles molecular dynamics calculations and density func-
tional theory (DFT) using the computational software CP2K. Specifically, we will construct input codes for geometry optimizations of the histidine-perovskite systems and perform IR and Raman vibrational calculations to identify possible molecular bonds and charge transfers between the structures. The vibrational spectra obtained will be compared with experimental spectra reported in the literature. Finally, the parameters validated by the spectra will be used for new calculations to provide a deeper understanding of the organic and inorganic compounds with respect to their electronic structures.

MEMBROS DA BANCA:
Presidente - Interno ao Programa - 1600858 - HERCULANO DA SILVA MARTINHO
Membro Titular - Examinador(a) Externo ao Programa - 2604128 - ALEXANDRE JOSE DE CASTRO LANFREDI
Membro Titular - Examinador(a) Externo ao Programa - 1957564 - CEDRIC ROCHA LEAO
Membro Titular - Examinador(a) Externo à Instituição - ATAUALPA ALBERT CARMO BRAGA - USP
Membro Suplente - Examinador(a) Interno ao Programa - 1545738 - MARCIA TSUYAMA ESCOTE
Membro Suplente - Examinador(a) Externo ao Programa - 315.734.338-61 - ARYANE TOFANELLO DE SOUZA - UFABC