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

2. Outline: 2. Example about simulation on MoS2 monolayer Build structure
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

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

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

7. Next – Next – Finish

8.
/InstallationGuide.pdf

9. 1. Open Virtual NanoLab

10. 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

11. 2. Build your own structure.

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

14. Press Ctrl + R:

16. Important!

17. 3. Optimize your structure
Go to Script Generator

19. Save your Job

20. Run it!

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

23. Press Ctrl + R:

24. Important!

25. 5. Simulate your structure

30. 6. See your simulation results!

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

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

33. Effective mass

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

35. 7. Conductance for 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.

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

39. Transmission spectrum of perfect sheets of graphene and MoS2:
Opening a band gap in silicene and bilayer graphene with an electric field:
Effective mass of electrons in silicon:
Sheng Yu
Phone number:
Engineering Building 2602