DFT calculations indicate SOC opens a 0.475 eV quasi-direct gap in p-PbS2, keeps p-GeS2 metallic, and renders p-SiS2 unstable.
Novel Two-dimensional SiC2 Sheet with Full Pentagon Network
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abstract
We propose a promising two-dimensional nano-sheet of SiC2 (SiC2-pentagon) consisting of tetrahedral silicon atoms and triple-linked carbon atoms in a fully-pentagon network. The SiC2-pentagon with buckled configuration is more favorable than its planar counterpart and previously proposed SiC2-silagraphene with tetra-coordinate silicon atoms; and its dynamical stability is confirmed through phonon analyzing. Buckled SiC2-pentagon is an indirect-band-gap semiconductor with a gap of 1.388 eV. However, its one-dimensional nanoribbons can be metals or semiconductors depending on the edge type, shape, and decoration. Finally, we propose a method to produce the buckled SiC2-pentagon through chemical exfoliation on the beta-SiC(001)-c(2*2) SDB surface.
fields
cond-mat.mtrl-sci 1years
2026 1verdicts
UNVERDICTED 1representative citing papers
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Spin-Orbit Coupling Effects on the Structural and Electronic Properties of Planar Pentagonal p-MS$_{2}$ (M = Si, Ge, and Pb)
DFT calculations indicate SOC opens a 0.475 eV quasi-direct gap in p-PbS2, keeps p-GeS2 metallic, and renders p-SiS2 unstable.