@article {GONCALVES2022139266,
	title = {First-principle investigation of silicon carbide nanosheets fluorination: Stability trends, electronic, optical and magnetic properties},
	journal = {Chemical Physics Letters},
	volume = {787},
	year = {2022},
	pages = {139266},
	abstract = {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 atoms in silicon carbide nanosheets in all studied cases. The strain caused by the fourfold coordinated Si atoms in the flat SiC nanosheet determines the relative position of the adsorbed F atoms: occupying nearest-neighbor Si sites if they bound sheet{\textquoteright}s opposing sides or away from each other if they are on the same side of the sheet. The fluorinated nanosheets{\textquoteright} electronic and magnetic properties are weakly dependent on which side of the sheet the F atoms bind; however, they are strongly dependent on the relative distance between them. For F atoms adsorbed on nearest-neighbor Si sites, the system is a small gap p-type semiconductor with 1 μB per adsorbed atom. On the other hand, if F atoms do not occupy nearest-neighbor Si sites, the system is a metal with 1/2 μB per adsorbed atom. The adsorption of F atoms strongly affects the optical properties of SiC sheets inducing optical anisotropy regarding the direction of the incidence of light.},
	keywords = {DFT, Nanomaterials, Nanosheets, Silicon Carbide(SiC)},
	issn = {0009-2614},
	doi = {https://doi.org/10.1016/j.cplett.2021.139266},
	url = {https://www.sciencedirect.com/science/article/pii/S0009261421009490},
	author = {Gon{\c c}alves, Juliana A. and Osmar F.P. dos Santos and Batista, Ronaldo J. C. and S{\'e}rgio Azevedo}
}
