Structural and electronic properties of a single C chain doped zigzag silicene nanoribbon

•C chain tends to a straight line and thus a transverse contraction of ribbon width.•C–Si and Si–H bonds are ionic bonds while the C–H bond is a covalence bond.•C chain decorated ZSiNR is always metallic independent of the position of the C chain.•Peak at the Fermi level comes from the edge Si atom especially its p electrons.

The structural and electronic properties of zigzag edge silicene nanoribbons (ZSiNRs) doped with a single C chain have been studied by first-principles projector augmented wave (PAW) potential within the density function theory (DFT) framework. The results show that the C chain is almost close to a straight one which results in a transverse contraction near C chain and thus the ribbon width. The C–Si and Si–H bonds are typical ionic bonds while the C–H bond is a covalence bond. ZSiNRs doped with a single C chain are all metallic independent of the position of the C chain. All these results have been explained satisfactory from the electronegativity difference and the bound force to the electrons because of the atom radius difference between the elements.

Graphical abstractCharge density distribution for (a) 7-ZSiNR–C(1), (b) 7-ZSiNR–C(2), (c) 7-ZSiNR–C(3), (d) 7-ZSiNR–C(4) and (e) perfect 7-ZSiNR. Blue and red represent the lowest and the highest value of the charge density. Figure optionsDownload full-size imageDownload as PowerPoint slide