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Structure, charge transfer, and superconductivity of M-doped phenanthrene (M = Al, Ga, and In): A comparative study of K-doped cases

  • Hai-Yan Lv
  • Guo-Hua ZhongEmail author
  • Ming ChenEmail author
  • Chun-Lei Yang
  • Xiao-Jia Chen
  • Hai-Qing Lin
Article

Abstract

Aromatic hydrocarbons doped with K have been shown to be potential high-temperature superconductors. To investigate the doping effects of trivalent metals (Al, Ga, and In) that have a smaller radii than K, we studied the crystal structure, stability, charge transfer, band structure, and superconductivity of trivalent metal-doped phenanthrene via first-principles calculations. Doping with Al/Ga/In considerably differs from doping with K and cannot be simply regarded as a linear developmental change in the structural and electronic characteristics caused by a change in the valence electron numbers. Al/Ga/In atoms are difficult to dope into the intralayer region, and the charge transfer is close to zero, which is far less than the effect of K doping. We found that the metallization of the Al/Ga/In-doped system originates from the formation of gap states instead of charge transfer. The weak superconductivity obtained in the Al/Ga/In-doped system is also different from the K-doped system. These results are helpful in terms of understanding the structure and superconductivity of metal-doped aromatic superconductors.

Keywords

phenanthrene aromatic hydrocarbons trivalent metals charge transfer superconductivity 

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Copyright information

© Science China Press and Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Shenzhen Institutes of Advanced TechnologyChinese Academy of SciencesShenzhenChina
  2. 2.Nano Science and Technology InstituteUniversity of Science and Technology of ChinaSuzhouChina
  3. 3.Beijing Computational Science Research CenterBeijingChina
  4. 4.Center for High Pressure Science and Technology Advanced ResearchShanghaiChina

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