Banca de QUALIFICAÇÃO: JESÚS CAMILO DÍAZ OLIVELLA

Uma banca de QUALIFICAÇÃO de MESTRADO foi cadastrada pelo programa.
DISCENTE : JESÚS CAMILO DÍAZ OLIVELLA
DATA : 24/09/2025
HORA: 14:00
LOCAL: Online
TÍTULO:

Molecular engineering for tuning the energy gap of two-dimensional perovskites.

PÁGINAS: 99
RESUMO:

This document aims to serve as the qualification for the master program at the Federal University of ABC. We've studied halide perovskites, more specifically two dimensional Dion-Jakobsen halide perovskites using ab initio quantum mechanical methods. We have generated a large database of materials, 196 different compounds, by changing the halide atom (I, Br and Cl), by changing the number of inorganic layers and by changing the organic molecules that separate the inorganic part. We have analyzed four different types of molecular spacers, including linear molecules, branched molecules, molecules containing benzene rings in their structure and also molecules containing hexane in their structure. We have also changed the size of this spacer by including additional atoms. We have also build a code to automatically analyze the structural, electronic and stability properties of all compounds. We will report on the main results obtained in this work, and indicate the next steps towards the final dissertation. 

MEMBROS DA BANCA:
Presidente - Interno ao Programa - 2605463 - JOSE ANTONIO SOUZA
Membro Titular - Examinador(a) Interno ao Programa - 009.566.960-40 - JAMES MORAES DE ALMEIDA - UFABC
Membro Titular - Examinador(a) Externo à Instituição - AMAURI JARDIM DE PAULA
Membro Suplente - Examinador(a) Interno ao Programa - 372.171.538-16 - ANDRÉ LUIZ MARTINS DE FREITAS - UFABC
Membro Suplente - Examinador(a) Interno ao Programa - 1545089 - DANIEL ZANETTI DE FLORIO
Membro Suplente - Examinador(a) Interno ao Programa - 1760527 - FLAVIO LEANDRO DE SOUZA