Proceeding of EDISON Challenge (EDISON SW 활용 경진대회 논문집)

Korea Institute of Science and Technology Information (한국과학기술정보연구원)
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Ab initio study of MoS2 nanostructures

  • Cha, Janghwan (Department of Physics and Graphene Research Institute, Sejong University)
  • Published : 2013.04.17
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Abstract

The atomic and electronic properties of molybdenum disurfide ($MoS_2$) nanostructures are investigated through density functional theory (DFT) calculations. We find that the band gap is indirect (about 1.79 eV) and direct (about 1.84 eV) in GGA for 2-dimensional $MoS_2$ in our calculations. On the other hand, 1-dimensional armchair nanoribbons have semiconductor properties (band gap is about 0.11~0.28 eV), while 1-dimensional zigzag nanoribbons are metallic.

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