中国物理B ›› 2019, Vol. 28 ›› Issue (10): 106103-106103.doi: 10.1088/1674-1056/ab3f9a

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇    下一篇

Structural and electronic properties of transition-metal chalcogenides Mo5S4 nanowires

Ming-Shuai Qiu(邱明帅), Huai-Hong Guo(郭怀红), Ye Zhang(张也), Bao-Juan Dong(董宝娟), Sajjad Ali(阿里.萨贾德), Teng Yang(杨腾)   

  1. 1 College of Sciences, Liaoning Shihua University, Fushun 113001, China;
    2 Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China
  • 收稿日期:2019-08-09 修回日期:2019-08-23 出版日期:2019-10-05 发布日期:2019-10-05
  • 通讯作者: Huai-Hong Guo, Teng Yang E-mail:hhguo@escience.cn;yangteng@imr.ac.cn
  • 基金资助:

    Project supported by the National Natural Science Foundation of China (Grant No. 51702146), the College Students' Innovation and Entrepreneurship Projects, China (Grant No. 201710148000072), and Liaoning Province Doctor Startup Fund, China (Grant No. 201601325).

Structural and electronic properties of transition-metal chalcogenides Mo5S4 nanowires

Ming-Shuai Qiu(邱明帅)1, Huai-Hong Guo(郭怀红)1, Ye Zhang(张也)1, Bao-Juan Dong(董宝娟)2, Sajjad Ali(阿里.萨贾德)2, Teng Yang(杨腾)2   

  1. 1 College of Sciences, Liaoning Shihua University, Fushun 113001, China;
    2 Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China
  • Received:2019-08-09 Revised:2019-08-23 Online:2019-10-05 Published:2019-10-05
  • Contact: Huai-Hong Guo, Teng Yang E-mail:hhguo@escience.cn;yangteng@imr.ac.cn
  • Supported by:

    Project supported by the National Natural Science Foundation of China (Grant No. 51702146), the College Students' Innovation and Entrepreneurship Projects, China (Grant No. 201710148000072), and Liaoning Province Doctor Startup Fund, China (Grant No. 201601325).

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摘要：

Transition-metal chalcogenide nanowires (TMCN) as a viable candidate for nanoscale applications have been attracting much attention for the last few decades. Starting from the rigid building block of M6 octahedra (M=transition metal), depending on the way of connection between M6 and decoration by chalcogenide atoms, multiple types of extended TMCN nanowires can be constructed based on some basic rules of backbone construction proposed here. Note that the well-known Chevrel-phase based M6X6 and M6X9 (X=chalcogenide atom) nanowires, which are among our proposed structures, have been successfully synthesized by experiment and well studied. More interestingly, based on the construction principles, we predict three new structural phases (the cap, edge, and C&E phases) of Mo5S4, one of which (the edge phase) has been obtained by top-down electron beam lithography on two-dimensional MoS2, and the C&E phase is yet to be synthesized but appears more stable than the edge phase. The stability of the new phases of Mo5S4 is further substantiated by crystal orbital overlapping population (COOP), phonon dispersion relation, and thermodynamic calculation. The barrier of the structural transition between different phases of Mo5S4 shows that it is very likely to realize an conversion from the experimentally achieved structure to the most stable C&E phase. The calculated electronic structure shows an interesting band nesting between valence and conduction bands of the C&E Mo5S4 phase, suggesting that such a nanowire structure can be well suitable for optoelectronic sensor applications.

关键词: transition-metal, chalcogenide, nanowire

Abstract:

Transition-metal chalcogenide nanowires (TMCN) as a viable candidate for nanoscale applications have been attracting much attention for the last few decades. Starting from the rigid building block of M6 octahedra (M=transition metal), depending on the way of connection between M6 and decoration by chalcogenide atoms, multiple types of extended TMCN nanowires can be constructed based on some basic rules of backbone construction proposed here. Note that the well-known Chevrel-phase based M6X6 and M6X9 (X=chalcogenide atom) nanowires, which are among our proposed structures, have been successfully synthesized by experiment and well studied. More interestingly, based on the construction principles, we predict three new structural phases (the cap, edge, and C&E phases) of Mo5S4, one of which (the edge phase) has been obtained by top-down electron beam lithography on two-dimensional MoS2, and the C&E phase is yet to be synthesized but appears more stable than the edge phase. The stability of the new phases of Mo5S4 is further substantiated by crystal orbital overlapping population (COOP), phonon dispersion relation, and thermodynamic calculation. The barrier of the structural transition between different phases of Mo5S4 shows that it is very likely to realize an conversion from the experimentally achieved structure to the most stable C&E phase. The calculated electronic structure shows an interesting band nesting between valence and conduction bands of the C&E Mo5S4 phase, suggesting that such a nanowire structure can be well suitable for optoelectronic sensor applications.

Key words: transition-metal, chalcogenide, nanowire

中图分类号:  (Structure of nanoscale materials)

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