Theoretical Investigation on Self-passivation in Bare Zigzag Phosphorene Nanoribbons

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

1.
Department of Chemistry, Capital Normal University, Beijing 100048, China

通讯作者: WANG Guo,

基金项目:
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)

摘要: 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.

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English

Theoretical Investigation on Self-passivation in Bare Zigzag Phosphorene Nanoribbons

1.
Department of Chemistry, Capital Normal University, Beijing 100048, China

Corresponding author: WANG Guo,

Received Date: 23 June 2015
Fund Project:

Abstract: 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.

Key words:

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沈阳化工大学材料科学与工程学院沈阳 110142

Theoretical Investigation on Self-passivation in Bare Zigzag Phosphorene Nanoribbons

通讯作者: WANG Guo,

English

Theoretical Investigation on Self-passivation in Bare Zigzag Phosphorene Nanoribbons

Corresponding author: WANG Guo,

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

Theoretical Investigation on Self-passivation in Bare Zigzag Phosphorene Nanoribbons

通讯作者: WANG Guo,

English

Theoretical Investigation on Self-passivation in Bare Zigzag Phosphorene Nanoribbons

Corresponding author: WANG Guo,

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

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