Electronic Science and Technology ›› 2019, Vol. 32 ›› Issue (12): 64-68.doi: 10.16180/j.cnki.issn1007-7820.2019.12.013

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Study on Electromagnetic Properties of Transition Metals Based on Density Functional Theory

QING Xiaomei1,2,ZHEN Siqi1   

  1. 1.School of Basic Teaching, Nantong Institute of Technology, Nantong 226002, China
    2.School of Science, Nantong University, Nantong 226002, China
  • Received:2018-12-08 Online:2019-12-15 Published:2019-12-24
  • Supported by:
    National Natural Science Foundation of China(11447229)


The electronic and magnetic properties of metal transition metal disulfides (mTMDC) had been studied by adjusting the size limits from 2D to 1D. Compared with the semiconductor TMDC obtained by experiments, the combination of mTMDC monolayer and nanoribbon was greater and the stability was better. Compared with its semiconductor TMDC, the 2D MX2 (M = Nb, Ta; X = S, Se) single layer was a non-ferromagnetic metal. When the band width of mTMDC nanoribbons approaches 13 and 7, i.e., when the sawtooth and armchair edge terminals were formed respectively, the mTMDC transited from metal to semiconductor; when the bandwidth of mTMDC nanoribbons further decreases, these nanoribbons will be converted back to metal. Zigzag terminal acceptance tapes were Ferromagnetic Semiconductors whose magnetism could also be adjusted by hydrogen edge passivation, while armchair nanoribbons were non-ferromagnetic semiconductors. The results showed that mTMDC had a wide range of physical properties, ranging from metal to semiconductor, non-ferromagnetic to ferromagnetic, and was very suitable for applications requiring stable narrow bandgap semiconductors with different magnetic properties.

Key words: transition metal disulfide, nanoribbon, nonferromagnetic semiconductor, ferromagnetic semiconductor, zigzag, armchair

CLC Number: 

  • TN304