Introduction of how to use Virtual Nanolab

Presentation by:
Sheng Yu
Supervisor: Dr. Qiliang Li
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
We will replace this 14-day DEMO license by our own one-month license.
C:\Program Files (x86)\QuantumWise\atk-13.8.1\license
Next – Next – Finish
1. Open Virtual NanoLab
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
2. Build your own structure.
Select right three atoms and press Delete to delete them
Press Ctrl + R:
3. Optimize your structure
Go to Script Generator
Save your Job
Run it!
4. Change your unit cell but not change the structure
Press Ctrl + R:
5. Simulate your structure
6. See your simulation results!
Band structure for monolayer MoS2
Density of states for monolayer MoS2
Fermi energy level for monolayer MoS2
Electron density for monolayer MoS2
Effective mass
Effective mass
Direction: [0, 1, 0]: zigzag
[0, 0, 1]: armchair
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.
The transmission spectrum is the first step for conductance of nanosheet.
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
Email: [email protected]
Phone number: 7036470780
Engineering Building 2602

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