中国物理B ›› 2018, Vol. 27 ›› Issue (7): 76104-076104.doi: 10.1088/1674-1056/27/7/076104

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

Band engineering of double-wall Mo-based hybrid nanotubes

Lei Tao(陶蕾), Yu-Yang Zhang(张余洋), Jiatao Sun(孙家涛), Shixuan Du(杜世萱), Hong-Jun Gao(高鸿钧)   

  1. 1 Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
    2 University of Chinese Academy of Sciences, Beijing 100190, China;
    3 CAS Center for Excellence in Topological Quantum Computation, Chinese Academy of Sciences, Beijing 100190, China
  • 收稿日期:2018-04-18 修回日期:2018-04-24 出版日期:2018-07-05 发布日期:2018-07-05
  • 通讯作者: Shixuan Du E-mail:sxdu@iphy.ac.cn

Band engineering of double-wall Mo-based hybrid nanotubes

Lei Tao(陶蕾)1,2, Yu-Yang Zhang(张余洋)1,2,3, Jiatao Sun(孙家涛)1,2, Shixuan Du(杜世萱)1,2,3, Hong-Jun Gao(高鸿钧)1,2,3   

  1. 1 Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
    2 University of Chinese Academy of Sciences, Beijing 100190, China;
    3 CAS Center for Excellence in Topological Quantum Computation, Chinese Academy of Sciences, Beijing 100190, China
  • Received:2018-04-18 Revised:2018-04-24 Online:2018-07-05 Published:2018-07-05
  • Contact: Shixuan Du E-mail:sxdu@iphy.ac.cn

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摘要：

Hybrid transition-metal dichalcogenides (TMDs) with different chalcogens on each side (X-TM-Y) have attracted attention because of their unique properties. Nanotubes based on hybrid TMD materials have advantages in flexibility over conventional TMD nanotubes. Here we predict the wide band gap tunability of hybrid TMD double-wall nanotubes (DWNTs) from metal to semiconductor. Using density-function theory (DFT) with HSE06 hybrid functional, we find that the electronic property of X-Mo-Y DWNTs (X=O and S, inside a tube; Y=S and Se, outside a tube) depends both on electronegativity difference and diameter difference. If there is no difference in electron negativity between inner atoms (X) of outer tube and outer atoms (Y) of inner tube, the band gap of DWNTs is the same as that of the inner one. If there is a significant electronegativity difference, the electronic property of the DWNTs ranges from metallic to semiconducting, depending on the diameter differences. Our results provide alternative ways for the band gap engineering of TMD nanotubes.

关键词: band engineering, nanotube, hybrid transition metal dichalcogenides, first-principle calculations

Abstract:

Hybrid transition-metal dichalcogenides (TMDs) with different chalcogens on each side (X-TM-Y) have attracted attention because of their unique properties. Nanotubes based on hybrid TMD materials have advantages in flexibility over conventional TMD nanotubes. Here we predict the wide band gap tunability of hybrid TMD double-wall nanotubes (DWNTs) from metal to semiconductor. Using density-function theory (DFT) with HSE06 hybrid functional, we find that the electronic property of X-Mo-Y DWNTs (X=O and S, inside a tube; Y=S and Se, outside a tube) depends both on electronegativity difference and diameter difference. If there is no difference in electron negativity between inner atoms (X) of outer tube and outer atoms (Y) of inner tube, the band gap of DWNTs is the same as that of the inner one. If there is a significant electronegativity difference, the electronic property of the DWNTs ranges from metallic to semiconducting, depending on the diameter differences. Our results provide alternative ways for the band gap engineering of TMD nanotubes.

Key words: band engineering, nanotube, hybrid transition metal dichalcogenides, first-principle calculations

中图分类号:  (Nanotubes)

  • 61.46.Fg
73.20.At (Surface states, band structure, electron density of states) 73.22.-f (Electronic structure of nanoscale materials and related systems)