Banca de QUALIFICAÇÃO: JONATHAN AUGUSTO DA SILVA

Uma banca de QUALIFICAÇÃO de MESTRADO foi cadastrada pelo programa.
STUDENT : JONATHAN AUGUSTO DA SILVA
DATE: 30/01/2024
TIME: 14:00
LOCAL: Google Meet
TITLE:

Computational Study on Electrical and Thermal Transport in Carbon-Based Materials

KEY WORDS:

Complex absorbing potential; scattering theory; aza-graphene; conductance

PAGES: 55
BIG AREA: Ciências Exatas e da Terra
AREA: Química
SUMMARY:

This study investigates the potential of graphene-based materials to serve as molecular junction devices for molecular electronics. The comprehensive analysis focuses on extended molecular systems comprising a pyrene molecule as a wire conductor and graphene and aza-graphene molecules serving as electrodes. We calculated transmission spectra, conductance, and electric current across these systems using a computational methodology combining the self-energy model based on the Complex Absorption Potential (CAP) approach, scattering theory, and Density Functional Theory (DFT). Results obtained at the B3LYP-D3/6-31G(d) level reveal that the aza-graphene-pyrene-azagraphene molecular junction system exhibits significantly higher conductance compared to the graphene-pyrenegraphene system, with calculated values of 1.54x10-2 S and 1.42x10-4 S, respectively. This conductance discrepancy is also reflected in the electric current profiles, demonstrating that the aza-graphene system achieves a notably higher maximum current (around 300 nA) than the graphene-pyrene-graphene system. These findings underscore a substantial dependence of transmission and conductance on the chemical nature of the electrodes, highlighting that the curvature in aza-graphene enhances electrical properties when compared to graphene. This proposed molecular junction system is a promising candidate for molecular electronic devices based on its observed performance.

COMMITTEE MEMBERS:
Interno(a) - 1869296 - CINTYA D'ANGELES DO ESPIRITO SANTO BARBOSA
Presidente - 2343745 - JULIO COSME SANTOS DA SILVA
Externo(a) à Instituição - MATEUS FERNANDES VENÂNCIO - UFBA