First-principles study of monolayer and bilayer honeycomb structures of group-IV elements and their binary compounds |
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| Authors: | L PanHJ Liu YW WenXJ Tan HY LvJ Shi XF Tang |
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| Institution: | a Key Laboratory of Artificial Micro- and Nano-structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan 430072, China
b State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430072, China |
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| Abstract: | 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. |
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| Keywords: | Honeycomb structures Electronic properties Phonon dispersion relations Density functional calculations |
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