Citation: WANG Guo, ZHANG Xiao-Han, ZHAO Tian-Tian, GE Hong-Yu. Theoretical Investigation on Self-passivation in Bare Zigzag Phosphorene Nanoribbons[J]. Chinese Journal of Structural Chemistry, ;2016, 35(2): 185-192. doi: 10.14102/j.cnki.0254-5861.2011-0861 shu

Theoretical Investigation on Self-passivation in Bare Zigzag Phosphorene Nanoribbons

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Department of Chemistry, Capital Normal University, Beijing 100048, China

Corresponding author: WANG Guo,
Received Date: 23 June 2015
Available Online: 8 September 2015
Fund Project: This work is supported by the National Natural Science Foundation of China (No. 21203127) (No. 21203127) the Beijing Higher Education Young Elite Teacher Project (YETP1629) (YETP1629)

Several bare zigzag phosphorene nanoribbons with odd number of atoms in the direction perpendicular to the extended line are investigated by using HSE06 density functional theory. These nanoribbons are as stable as those with even number of atoms. Primitive cells of the nanoribbons are metals, while edge self-passivation and distortion in the supercell structures cause metal-semiconductor transition. The band gaps of semiconducting nanoribbons are around 0.4 eV, which is enough for high on/off ratio in device operation. Compared to the conduction bands, the valence bands have smaller deformation potential constants and larger band width. Thus, the hole mobilities of the nanoribbons (10³ cm²·V^-1·s^-1) are one order higher than the electron mobilities. Bare zigzag phosphorene nanoribbons with odd number of atoms can also be candidates for small-size high-speed electronic devices.
- bare zigzag phosphorene nanoribbon,
- metal-semiconductor transition,
- carrier mobility,
- crystal orbital,
- density functional theory
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