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VIRTUAL NANOLAB BY QUANTUMWISE

VIRTUAL NANOLAB BY QUANTUMWISE. Presentation by: Sheng Yu Supervisor: Dr. Qiliang Li. Outline: 1. Download and install Virtual NanoLab 2. Example about simulation on MoS2 monolayer Build structure Optimize the structure Change your unit cell

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VIRTUAL NANOLAB BY QUANTUMWISE

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  1. VIRTUAL NANOLAB BY QUANTUMWISE Presentation by: Sheng Yu Supervisor: Dr. Qiliang Li

  2. Outline: 1. Download and install Virtual NanoLab 2. Example about simulation on MoS2 monolayer Build structure Optimize the structure Change your unit cell Simulate your structure Analyze your results 3. Simulation on the conductance for small MoS2 nanosheet

  3. http://www.quantumwise.com/products/download

  4. We will replace this 14-day DEMO license by our own one-month license.

  5. C:\Program Files (x86)\QuantumWise\atk-13.8.1\license

  6. Next – Next – Finish

  7. http://www.quantumwise.com/documents/manuals/latest/InstallationGuidehttp://www.quantumwise.com/documents/manuals/latest/InstallationGuide /InstallationGuide.pdf

  8. 1. Open Virtual NanoLab

  9. 2. Build your own structure. ① Jobs command window ② The jobs you have already finished ③ The jobs you are going to analyze ④ Analysis window

  10. 2. Build your own structure.

  11. Select right three atoms and press Delete to delete them

  12. Press Ctrl + R:

  13. Important!

  14. 3. Optimize your structure Go to Script Generator

  15. Save your Job

  16. Run it!

  17. 4. Change your unit cell but not change the structure

  18. Press Ctrl + R:

  19. Important!

  20. 5. Simulate your structure

  21. 6. See your simulation results!

  22. Band structure for monolayer MoS2 Density of states for monolayer MoS2

  23. Fermi energy level for monolayer MoS2 Electron density for monolayer MoS2

  24. Effective mass

  25. Effective mass Direction: [0, 1, 0]: zigzag [0, 0, 1]: armchair

  26. 7. Conductance for MoS2 nanosheet 2×2 MoS2 nanosheet Making MoS2 nanosheet The difference between nanosheet and monolayer is nanosheet have finite width and atoms so that we can simulate its conductance.

  27. The transmission spectrum is the first step for conductance of nanosheet.

  28. Transmission spectrum of perfect sheets of graphene and MoS2: http://www.quantumwise.com/publications/tutorials/mini-tutorials/167 Opening a band gap in silicene and bilayer graphene with an electric field: http://www.quantumwise.com/publications/tutorials/mini-tutorials/209 Effective mass of electrons in silicon: http://www.quantumwise.com/publications/tutorials/mini-tutorials/135 Sheng Yu Email: syu12@masonlive.gmu.edu Phone number: 7036470780 Engineering Building 2602

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