Abstract
Abstract We present the first principles density functional calculations of electronic structure and energetics of silicon-based counterpart of α-graphyne, labeled as α-silicyne. Both LDA and GGA functionals are applied for exchange–correlation potentials. We show that graphyne-like silicon in 2D buckled structure (equilibrium buckling δ z ≅ 0.73 and Δ z ≅ 1.45 A ) has ≈ 2.33 eV and ≈ 1.96 eV lower energies than planar geometry for GGA and LDA functionals, respectively. The single and triple bond lengths of silicon are consistent with previously reported values. As a different case from graphyne, which is semimetallic, the electronic band structures of buckled α-silicyne do not show Dirac fermion indicating a metallic nature. The metallic character of the system is largely determined by p-electronic states of the triple bonded silicon atoms.
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