Citation: SHAO Yan, OUYANG Fang-Ping, PENG Sheng-Lin, LIU Qi, JIA Zhi-An, ZOU Hui. First-Principles Calculations of Electronic Properties of Defective Armchair MoS₂ Nanoribbons[J]. Acta Physico-Chimica Sinica, ;2015, 31(11): 2083-2090. doi: 10.3866/PKU.WHXB201510132 shu

First-Principles Calculations of Electronic Properties of Defective Armchair MoS₂ Nanoribbons

SHAO Yan ¹ ,
OUYANG Fang-Ping ^1,2,, ,
PENG Sheng-Lin ² ,
LIU Qi ¹ ,
JIA Zhi-An ¹ ,
ZOU Hui ^1,,

1.
1 Institute of Super-microstructure and Ultrafast Process in Advanced Materials, School of Physics and Electronics, Central South University, Changsha 410083, P. R. China;
2.
2 Powder Metallurgy Research Institute, State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, P. R. China

Corresponding author: OUYANG Fang-Ping, ZOU Hui,
Received Date: 7 May 2015
Available Online: 8 October 2015
Fund Project: 国家自然科学基金(51272291, 21103232, 11104356) (51272291, 21103232, 11104356) 湖南省杰出青年科学基金项目(2015JJ1020) (2015JJ1020) 粉末冶金国家重点实验室科研课题重点项目(2014091907) (2014091907)中南大学教师研究基金(2013JSJJ022)资助项目 (2013JSJJ022)

We investigated the electronic properties of armchair MoS₂ nanoribbons with vacancy defects using a first-principles method based on density functional theory. It was found that defects reduced the stability of armchair MoS₂ nanoribbons. Mo vacancies and MoS₂ triple vacancies can both change the band structures of nanoribbons from semiconductor to metallic, whereas S vacancies, 2S divacancies, and MoS divacancies only decrease the bandgap. The densities of states and eigenstates of the nanoribbons indicated that impurity bands near the Fermi level basically contributed to the defect states. The relationships between the bandgap and width of four types of semiconducting nanoribbons were simulated. Nanoribbons with no defects have a bandgap that oscillates with width in a period of three, but the bandgap changes nonperiodically for nanoribbons with S vacancies, 2S divacancies, and MoS divacancies. We also found that when the concentration of defects decreased, the vacancy defects did not destroy the nanoribbon semiconducting behavior but only decreased the bandgap. These results open up possibilities for MoS₂ nanoribbon applications in novel nanoelectronic devices.
- Molybdenum disulfide,
- Nanoribbon,
- Vacancy defect,
- First-principles,
- Electronic structure
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First-Principles Calculations of Electronic Properties of Defective Armchair MoS2 Nanoribbons

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First-Principles Calculations of Electronic Properties of Defective Armchair MoS₂ Nanoribbons