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First-principles study of monolayer and bilayer honeycomb structures of group-IV elements and their binary compounds

2010; Elsevier BV; Volume: 375; Issue: 3 Linguagem: Inglês

10.1016/j.physleta.2010.11.062

1873-2429

Lihua Pan, Huijun Liu, Yanwei Wen, X. J. Tan, Hongyan Lv, Jiao Shi, Xinfeng Tang,

Semiconductor materials and interfaces

By using first-principles pseudopotential method, we investigate the structural, vibrational, and electronic properties of monolayer and bilayer honeycomb structures of group-IV elements and their binary compounds. It is found that the honeycomb structures of Si, Ge, and SiGe are buckled for stabilization, while those of binary compounds SiC and GeC containing the first row elements C are planar similar to a graphene sheet. The phonon dispersion relations and electronic band structures are very sensitive to the number of layers, the stacking order, and whether the layers are planar or buckled.