Banca de QUALIFICAÇÃO: JAYANE OLIVEIRA BORGES

Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.
DISCENTE: JAYANE OLIVEIRA BORGES
DATA: 31/08/2026
HORA: 16:00
LOCAL: Auditório do Departamento de Física/CCN
TÍTULO: Propriedades estruturais e eletrônicas de nanoestruturas híbridas de porfirina e nanofitas de grafeno
PALAVRAS-CHAVES: Nanofitas de grafeno zigzag; Metaloporfirinas; Teoria do Funcional da Densidade; Band gap; Spintrônica.
PÁGINAS: 110
GRANDE ÁREA: Ciências Exatas e da Terra
ÁREA: Física
RESUMO:

The recent synthesis of porphyrin-functionalized graphene
nanoribbons has motivated the investigation of the electronic, magnetic, and
structural properties of zigzag graphene nanoribbons functionalized with
metalloporphyrins (TMPor-ZGNRs). In this work, systems containing the
transition metals V, Cr, and Mn as the metal centers of the porphyrin units are
investigated. Recent theoretical and experimental studies have demonstrated
that incorporating transition-metal centers provides an effective strategy for
tailoring the electronic and magnetic properties of graphene nanoribbons. To
this end, first-principles calculations based on Density Functional Theory
(DFT), including the Hubbard correction (DFT+ ) to properly describe the𝑈
localized d electrons of the transition metals, were performed. The results
show that all metal centers stabilize in high-spin configurations regardless of
the magnetic ordering, giving rise to spin-polarized semiconducting states
with band gaps comparable to that of the free-base porphyrin system.
Furthermore, the frontier electronic states remain predominantly localized
within the 3ZGNR segments, indicating that the low-energy electronic
structure is mainly governed by the graphene nanoribbon backbone. In the
ferromagnetic configuration, the frontier states exhibit opposite spin
polarizations, highlighting the potential of these hybrid systems for spin-
dependent electronic transport. Overall, these findings contribute to a deeper
understanding of the relationship between electronic structure, magnetism,
and chemical functionalization in hybrid graphene nanoribbons, providing
valuable guidelines for the design of novel carbon-based nanomaterials for
nanoelectronic and spintronic applications.

MEMBROS DA BANCA:
Interno - 1548848 - EDUARDO COSTA GIRAO
Externo ao Programa - 024.***.***-17 - FABRÍCIO MORAIS DE VASCONCELOS - IFPI
Externo ao Programa - 1689475 - JONATHAN DA ROCHA MARTINS
Presidente - 1250015 - PALOMA VIEIRA DA SILVA
Externo à Instituição - 018.***.***-08 - THAINÁ ARAÚJO DE OLIVEIRA - UFPI