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Structural and electronic properties of a single C chain doped zigzag silicene nanoribbon
Affiliation:1. College of Physics and Information Technology, Shaanxi Normal University, Xian 710062, Shaanxi, PR China;2. College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, Henan, PR China;3. Department of Physics, Xian University of Arts and Science, Xian 710065, Shaanxi, PR China;1. College of Physics and Engineering, Changshu Institute of Technology and Jiangsu Laboratory of Advanced Functional Materials, Changshu 215500, China;2. College of Physics, Optoelectronics and Energy, Soochow University, Suzhou, Jiangsu 215006, China;1. Chemistry Department, Faculty of Science, El-Menoufia University, Shebin El-Kom 32512, Egypt;2. Department of Chemistry, Faculty of Science, Assuit University, New Valley Campus, Egypt;3. Institute for Materials Chemistry and Engineering, Kyushu University, Nishi-ku, Fukuoka 819-0395, Japan;1. School of Science, Hunan University of Technology, Zhuzhou, 412007, China;2. Hunan Key Laboratory of Super Micro-structure and Ultrafast Process, Central South University, Changsha, 410083, China
Abstract:
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.
Keywords:Silicene nanoribbon  Structure  Electronic property  Single C chain doped  First-principles
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