First-principles study on electronic properties of SiC nanoribbon
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- Zhang, JM., Zheng, FL., Zhang, Y. et al. J Mater Sci (2010) 45: 3259. doi:10.1007/s10853-010-4335-5
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Under the generalized gradient approximation (GGA), the electronic properties are studied for SiC nanoribbon with zigzag edge (ZSiCNR) and armchair edge (ASiCNR) by using the first-principles projector-augmented wave (PAW) potential within the density function theory (DFT) framework. Distinct variation behaviors in band gap are exhibited with increasing ribbon width. The ZSiCNR is metallic except for the thinner ribbons (Nz = 2–4) with small direct band gaps, while the direct band gaps of ASiCNR exhibit sawtooth-like periodic oscillation features and quench to a constant value of 2.359 eV as width Na increases. The PDOS onto individual atom shows that a sharp peak appeared at the Fermi level for broader ZSiCNR comes from the edge C and Si atoms with H terminations. The charge density contours analysis shows the valence charges are strongly accumulated around C atom, reflecting a significant electron transfer from Si atom to C atom and thus an ionic binding feature. In addition, the Si–H bond is also ionic bond while the C–H bond is covalent bond. The dangling bonds give rise to one (two) flat extra band at the Fermi level for ZSiCNR with either bare C or bare Si edge (for ZSiCNR with bare C and Si edges as well as for ASiCNR with either bare C edge or bare Si edge), except for ASiCNR with bare C and Si edges in which two nearly flat extra bands appear up and below the Fermi level.