Banca de DEFESA: MIZRAIM BESSA TEIXEIRA

Uma banca de DEFESA de DOUTORADO foi cadastrada pelo programa.
STUDENT : MIZRAIM BESSA TEIXEIRA
DATE: 06/02/2026
TIME: 10:00
LOCAL: remota
TITLE:

Structural, optical, electronic, and mechanical properties of 2D BxCyNz-based Materials

KEY WORDS:

2D Materials, Mechanical Properties, Electronic Properties, Strain, Band Structure, DFT, Siesta.

PAGES: 253
BIG AREA: Ciências Exatas e da Terra
AREA: Física
SUBÁREA: Física da Matéria Condensada
SUMMARY:

Developments in nanotechnology since the synthesis of graphene have enabled the investigation of other two-dimensional (2D)
materials, with interesting optical, electrical, and mechanical properties. Given the great diversity of potential applications,
these new materials have been intensively studied in recent years. Still, the absence of a bandgap (or a very minute one) may
limit their application in digital nanoelectronics. However, there are ways to regulate the energy between the valence and
conduction bands of a material, thus enabling a new range of applications in electronic circuits. For example, this can be
accomplished by applying strain, doping a pure carbon allotrope with atoms like boron and nitrogen, or yet using other
materials as Hexagonal Boron Nitride (hBN). For other applications, such as wearable electronic device systems, the behavior
of the structure under deformation is vital, since in such systems, the material may be subjected to a degree of deformation that
might compromise its functionality. This work proposes to investigate, through Density Functional Theory simulations, novel
carbon allotropes and BCN based 2D materials, as well as the electronic, optical and structural properties of either pure or
hybrid structures, both relaxed and under strain. Stress-strain curves were obtained from the calculations and the mechanical
properties of the chosen materials characterized. Furthermore, through band structure and \acrfull{dos} calculations, we
investigate how the gap energy varies with controlled deformation. Our results show that for 2D fullerene-based materials,
minor changes in composition can lead to considerable bandgap variation, but it does not significantly affect optical properties.
They may be used to protect against high-energy ultraviolet or low-energy infrared photons.

 

COMMITTEE MEMBERS:
Interno - 1345774 - CLAUDIONOR GOMES BEZERRA
Presidente - 2411793 - LEONARDO DANTAS MACHADO
Interno - 1354851 - MANOEL SILVA DE VASCONCELOS
Externo à Instituição - MARCELO LOPES PEREIRA JUNIOR - UnB
Externo à Instituição - RICARDO PAUPITZ BARBOSA DOS SANTOS - UNESP