Journal of Superconductivity and Novel Magnetism

, Volume 31, Issue 8, pp 2529–2537 | Cite as

Modulating the Electronic Properties and Magnetism of Bilayer Phosphorene with Small Gas Molecules Adsorbing

  • Mengyao Sun
  • Zhiyong Wang
  • Junchao Jin
  • Jianrong Xiao
  • Xueqiong Dai
  • Mengqiu Long
Original Paper


First-principles calculations based on the density functional theory have been performed to investigate the physisorption of small gas molecules, including CO, H2, H2O, NH3, NO, NO2, and O2, on the surface of bilayer phosphorene. The calculated results show that (1) CO, NH3, NO, and O2 molecules act as charge donors, whereas H2O, H2, and NO2 molecules serve as charge acceptors. (2) The interaction between O2 molecule and bilayer phosphorene is strongest among all the researched gas molecules.(3) The physisorption of gas molecules on bilayer phosphorene produces prominent charge transfer, which not only makes phosphorene a promising candidate as a gas sensor, but also provides a valid approach to changing the polarity of phosphorene. (4) The band structure of phosphorene is also modulated by decorating with gas molecules, the NO, O2, and NO2 adsorbed bilayer phosphorene system exhibits magnetism, and NO (O2)-adsorbed phosphorene is a typical n(p)-type semiconductor. (5) In addition, the band gap of CO/H2O adsorbed bilayer phosphorene decreases by exerting increasing external electric fields, which suggests that applying an external electric field would be an effective way to tune the electronic properties of phosphorene and broaden the way to the application of phosphorene in nanoelectronic devices.


Bilayer phosphorene Gas molecules Physisorption Magnetism First principles 



This study is supported by the National Natural Science Foundation of China (Grant Nos. 11564008 and 11347015), the Scientific Research Foundation of Guilin University of Technology, and the Shanghai Supercomputer Center.


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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2017

Authors and Affiliations

  • Mengyao Sun
    • 1
  • Zhiyong Wang
    • 1
  • Junchao Jin
    • 1
  • Jianrong Xiao
    • 1
  • Xueqiong Dai
    • 2
  • Mengqiu Long
    • 3
  1. 1.College of ScienceGuilin University of TechnologyGuilinChina
  2. 2.Modern Education Technology CenterGuilin University of TechnologyGuilinChina
  3. 3.Hunan Key laboratory of Super Micro-structure and Ultrafast ProcessCentral South UniversityChangshaChina

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