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 Simulate your structure Analyze your results3. Simulation on the conductance for small MoS2 nanosheet

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

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

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

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:

Important!

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:

Important!

5. Simulate your structure

6. See your simulation results!

Band structure for monolayer MoS2 Density of states for monolayer MoS2

Electron density for monolayer MoS2

Fermi energy level 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.

http://www.quantumwise.com/publications/tutorials/mini-tutorials/167

Transmission spectrum of perfect sheets of graphene and MoS2:

Opening a band gap in silicene and bilayer graphene with an electric field:

http://www.quantumwise.com/publications/tutorials/mini-tutorials/209

http://www.quantumwise.com/publications/tutorials/mini-tutorials/135

Effective mass of electrons in silicon:

Sheng Yu Email: syu12@masonlive.gmu.edu Phone number: 7036470780 Engineering Building 2602