Porous silicene and silicon graphenylene-like surfaces: a DFT study

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Fabris, G. S. L. [UNESP]
Marana, N. L. [UNESP]
Longo, E.
Sambrano, J. R. [UNESP]

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Nanoporous single-layers surfaces derived from silicene, named porous silicene (PS) and silicenylene (SC) have been studied via periodic density functional theory with a modified B3LYP functional combined with an all-electron Gaussian basis set. The structural, elastic, electronic and vibrational properties of these nanoporous surfaces were simulated and analyzed. The results show that both PS and SC structures had a non-null band gap and a buckled structure such as pristine silicene, besides that they are more susceptible to longitudinal and transversal deformation than silicene. The large and well-defined porous diameter of PS and SC can bring new applications, such as gas separation, filtering and as anode material for lithium-ion batteries. These results are a challenge for the experimentalists to synthetize these new nanomaterials, comparing their properties with those described in this work.



Nanoporous, Silicene, Graphene-like, Porous silicene, Modified functional, B3LYP

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Theoretical Chemistry Accounts. New York: Springer, v. 137, n. 1, 9 p., 2018.