The Study Of Tuning Electronic Structure Properties In Stanene/MoS2 Heterostructures

Two-dimensional heterostructures have attracted lots of scientists' attention owning to tremendous developments in the understanding and synthesis of 2D materials in nanoscale electronic devices. Thus, the new 2D heterostructures have become a topic of current interest for theoretical and experimental scientists. It is found that the stanene can absorb on the monolayer MoS 2 substrate forming stanene/MoS2 heterostructures, indicating a weak interface interaction.Besides, the Dirac point of stanene is still preserved on MoS2 substrate,and the band gap is opened about 67 meV due to the influence of the substrate. Moreover, the band gap is able to be effectively modulated under an external strain and a perpendicular electric field. Tuning the electronic band gaps of 2D heterostructures is quite promising for applications in nanoscale devices. First-principles calculations have been performed to investigate the geometric and electronic properties of stanene layer paired with monolayer MoS2 substrate with van der Waals corrections.1. We have calculated the geometric properties of stanene/MoS2 heterostructures. We have calculated and analyzed three possible stacking patterns of stanene/MoS2 heterostructures in order to find an energetically stable super lattice. Of course, to ensure the accuracy of the results, the geometry optimization have been done.2. We have calculated the electronic properties of stanene/MoS2 heterostructures. Firstly, the band structures of pristine stanene and MoS2 monolayer without spin-orbit coupling are calculated. Secondly, the band structures of stanene/MoS2 also be calculated, and the further research is finished.3. We have explored the structural and electronic properties of stanene/MoS2 under external strain and electric field. We have tuned the band gaps of stanene/MoS2 system by applying a biaxial strain and a perpendicular electric field. Finally, we have tuned the band gaps by adding both the external strain and electric field at the same time.These results are helpful for exploring the tunability of the electronic properties of stanene absorbed on semiconducting substrate and the effect of external factor on 2D heterostructures.