BxCyNz monolayers with full coverage of fluorine: A study of their structural, electronic and optical properties
JP Guedes, S Azevedo, JA Gonçalves… - Diamond and Related …, 2023 - Elsevier
We have investigated, using first-principles DFT calculations, the structural, electronic, and
optical properties of fully fluorinated B x C y N z monolayers. The fluorinated hybrid sheets …
optical properties of fully fluorinated B x C y N z monolayers. The fluorinated hybrid sheets …
Structural and electronic properties of fluorinated boron nitride monolayers
In the present work, the relative stability and electronic structures of fluorinated BN
monolayers were investigated using first-principles calculations. The studied structures are …
monolayers were investigated using first-principles calculations. The studied structures are …
Effects of domain shape and size in the electronic and optical properties of boron nitride doped graphenes
The co-dopant, boron nitride (BN) doped graphene (BNG), has been synthesized recently
and has been shown to be an efficient method to engineer band gaps in graphene. The …
and has been shown to be an efficient method to engineer band gaps in graphene. The …
Graphene monolayers and nanoribbons with controlled domain sizes of hexagonal boron nitride: An ab initio calculations
Boron nitride (BN) doped graphene (G), has been synthesized recently and shown to be an
efficient method to engineer energy gaps in graphene. The control of the dopant domain …
efficient method to engineer energy gaps in graphene. The control of the dopant domain …
[HTML][HTML] First-principle investigation of silicon carbide nanosheets fluorination: Stability trends, electronic, optical and magnetic properties
JA Gonçalves, OFP dos Santos, RJC Batista… - Chemical Physics …, 2022 - Elsevier
We employed first-principles calculations to investigate the fluorination of silicon carbide
nanosheets. We found that the Si atoms are the energetically favorable adsorption sites for F …
nanosheets. We found that the Si atoms are the energetically favorable adsorption sites for F …
Study of the functionalization of a hybrid BxCyNz sheet by adsorption of fluorine: Structural, electronic and magnetic properties
JP Guedes, S Azevedo, JR Kaschny - Chemical Physics Letters, 2020 - Elsevier
Structural, electronic and magnetic properties of adsorption of fluorine on a B x C y N z
monolayer were investigated using first-principles DFT calculations. Different fluorination …
monolayer were investigated using first-principles DFT calculations. Different fluorination …
Electro-Optical Properties and Structural Stability Perspectives of M3N and M2C2 (M = Sc, La) Clusters Encapsulated in B80 Fullerene: A Density Functional …
Z Mahdavifar, M Ershadifar, A Farrokhnia - Journal of Electronic Materials, 2018 - Springer
In this work, the stability of metal nitride/carbide cluster borofullerenes, namely M 3 N@ B
80/M 2 C 2@ B 80, by means of density functional theory (DFT) were evaluated. Detailed …
80/M 2 C 2@ B 80, by means of density functional theory (DFT) were evaluated. Detailed …
Effect of BN nanodomains on the mechanical properties of graphene monolayers
S Azevedo, JR Kaschny - Solid State Communications, 2019 - Elsevier
In the present contribution first-principles calculation was applied to investigate the
modifications on the mechanical and electronic properties of a graphene monolayer induced …
modifications on the mechanical and electronic properties of a graphene monolayer induced …