Journal of Molecular Modeling

, 24:333 | Cite as

Electroic and optical properties of germanene/MoS2 heterobilayers: first principles study

  • Hao Li
  • Yue Yu
  • Xuyan Xue
  • Ju Xie
  • Hongzong Si
  • Jin Yong LeeEmail author
  • Aiping FuEmail author
Original Paper


First principles calculations have been performed to investigate the structural, electronic, and optical properties of germanene/MoS2 heterostructures. The results show that a weak van der Waals coupling between germanene and MoS2 layers can lead to a considerable band-gap opening (53 meV) as well as the preserved Dirac cone with a linear band dispersion of germanene. The applied external electric filed can not only enhance the interaction strength between two layers, but also linearly control the charge transfer between germanene and MoS2 layers, and consequently lead to a tunable band gap. Furthermore, the reduction in the optical absorption intensity of the heterostructures with respect to the separated monolayers has been predicted. These findings suggest that the Ge/MoS2 hybrid can be designed as the device where both finite band gap and high carrier mobility are required.


Germanene/MoS2 Heterobilayers Band gaps Electric field Optical properties 



This work was supported by the National Natural Science Foundation of China (No: 21103096), the Natural Science Foundation of Shandong Province (ZR2014AM025). We also thank the Taishan Scholar Program of Shandong Province (ts201511027).

Supplementary material

894_2018_3855_MOESM1_ESM.doc (124 kb)
ESM 1 (DOC 124 kb)


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Collaborative Innovation Center for Marine Biomass Fibers, Laboratory of New Fiber Materials and Modern Textile, the Growing Base for State Key Laboratory, College of Chemistry and Chemical EngineeringQingdao UniversityQingdaoChina
  2. 2.Department of ChemistrySungkyunkwan UniversitySuwonKorea
  3. 3.College of Chemistry and Chemical EngineeringYangzhou UniversityYangzhouChina

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