virtual nanolab by quantumwise presentation by: sheng yu supervisor: dr. qiliang li
TRANSCRIPT
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
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: [email protected] Phone number: 7036470780 Engineering Building 2602