Citation: YANG Zhi-Xiong, YANG Jin-Xin, LIU Qi, XIE Yu-Xing, XIONG Xiang, OUYANG Fang-Ping. Electronic Structure and Edge Modification of Armchair MoS₂ Nanoribbons[J]. Acta Physico-Chimica Sinica, ;2013, 29(08): 1648-1654. doi: 10.3866/PKU.WHXB201305211 shu

Electronic Structure and Edge Modification of Armchair MoS₂ Nanoribbons

1.
1 School of Physics and Electronics, Central South University, Changsha 410083, P. R. China;
2 Powder Metallurgy Research Institute, and State Key Laboratory of Powder Metallurgy, Changsha 410083, P. R. China

Received Date: 2 January 2013
Available Online: 21 May 2013
Fund Project: 国家自然科学基金(51272291) (51272291) 湖南省自然科学基金(11JJ4001) (11JJ4001) 中国博士后科学基金(2012M511399) (2012M511399) 湖南省科技计划( 2012RS4009) ( 2012RS4009)中南大学博士后科学基金(201202025)资助项目 (201202025)

The geometries and electronic properties of armchair MoS₂ nanoribbons were investigated by the first-principles method based on density functional theory. It was found that the stability and electronic properties of armchair MoS₂ nanoribbons sensitively depend on edge modification. Increasing the number of hydrogen atoms on the edge caused the nanoribbons to become more stable and transition between indirect-gap semiconductor, semi-metal and direct-gap semiconductor. The band structure and densities of states of the nanoribbons indicated that low energy bands contributed to edge states. Different hydrogen adsorption patterns on each edge induce two kinds of edge state on the nanoribbons and these two kinds of edge state have little effect on each other. The relationships between the bandgap and width of three types of nanoribbons were studied. Nanoribbons terminated with zero or eight hydrogen atoms in each unit cell have a bandgap that oscillates with width in a period of three, while the bandgap changes nonperiodically in those terminated with four hydrogen atoms.
- Molybdenum disulfide,
- Nanoribbon,
- Dangling bond,
- Edge state,
- First-principles,
- Electronic structure
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沈阳化工大学材料科学与工程学院沈阳 110142

Electronic Structure and Edge Modification of Armchair MoS2 Nanoribbons

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通讯作者: 陈斌, bchen63@163.com

Electronic Structure and Edge Modification of Armchair MoS₂ Nanoribbons