Estudo da reatividade de defeitos topológicos no SiC 2D
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Data
2025-06-03
Autores
Almeida, Eduardo Ahnert Rodrigues de
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Universidade Federal do Espírito Santo
Resumo
In this study, we employed first-principles calculations based on Density Functional Theory to investigate the interaction of diatomic molecules (CO, NO and SO) with two-dimensional SiC monolayers containing 5-8-5 linear defects (585-ELD). Our results indicate that pristine 2D SiC exhibits a band gap of approximately 2.5 eV, while the presence of the 585-ELD introduces electronic states associated with pz orbitals near the Fermi level. Upon characterizing the adsorption of the molecules on 2D SiC with the 585-ELD, the Electronic Density of States (DOS) calculations revealed the formation of hybrid orbitals, indicating a chemisorption process. The calculated adsorption energies were-0.45 eV (CO),-1.38 eV (NO), and-2.88 eV (SO), with respective charge transfers of 0.40|e|, 1.37|e| and 1.71|e| to the molecules, thus characterizing strong chemisorption. We conclude that while this high affinity favors sensor sensitivity, it may hinder molecule desorption and consequently compromise its reusability. For future perspectives, we propose investigating the effects of mechanical strain on the material, using other external stimuli, and extending the study to other molecular species.
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Isolante topológico , Dopagem , DFT