Journal
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
Volume 53, Issue -, Pages 173-177Publisher
ELSEVIER
DOI: 10.1016/j.physe.2013.05.002
Keywords
Silicene nanoribbon; Structure; Electronic property; Single C chain doped; First-principles
Funding
- State Key Development for Basic Research of China [2010CB631002]
- National Natural Science Foundation of China [51071098, 11104175, 11214216]
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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. (C) 2013 Elsevier B.V. All rights reserved.
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