Structures, Mobilities, and Electronic Properties of Functionalized Silicene: Superhalogen BO2 Adsorption.
2020
The narrow band gap
of silicene severely hinders its application
in nanoelectronic devices. Therefore, it is significant to open the
band gap of silicene and maintain its high carrier mobility. And for
that, the adsorption of different coverage superhalogens BO2 on the silicene surface have been investigated based on density
functional theory and the CALYPSO method. The results show that BO2 unit prefers to adsorb on silicene with adjacent mode irrespective
of the size of substrate. The electronic structure analysis indicates
that the density of states near the Fermi level are mainly contributed
by Si-p and BO2-p orbitals.
(BO2)n-silicene exhibits metallic
character with the exception of (BO2)2 adsorbed
on 4 × 4 supercell. As for (BO2)2-silicene,
silicene transforms from a gapless direct semiconductor to an indirect
semiconductor. Furthermore, the effective electron mass of two BO2 superhalogens on 4 × 4 silicene is estimated and found
to be smaller than that of graphene. It is expected to result in higher
electron mobility.
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