VIRTUAL NANOLAB BY QUANTUMWISE

Presentation by:
Sheng Yu
Supervisor: Prof. Qiliang Li
Outline:
1. Download and install Virtual NanoLab
2. MoS2 monolayer
(1) Build structure
(2) Optimize the structure
(3) Change your unit cell
(4) Simulate your structure
(5) Analyze your results
3. IV curve for MoS2 nanoribbon
Installation
http://quantumwise.com/free-trial

1. TRIAL LICENSE
2. DOWNLOAD

3. Installation
Manual for installation
http://www.quantumwise.com/documents/manuals/latest/InstallationGuide
/InstallationGuide.pdf
2. Simulation on MoS2 monolayer
(1) 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

Find your crystal

Unit cell of 3D MoS2

Drag to select right 3 atoms,
Press Delete.
 Stretch the unit cell
● Increasing the separation
between neighboring layers

Press Ctrl + R: (Make the unit cell in the central window)

 Center the atoms in the central
simulation box

The unit cell of 2D MoS2 monolayer

Important!

Change your lattice type back into Hexagonal

●Unit cell: the simulation box composes the whole structure.
●Hexagonal: the simulation box repeats infinitely in Hexagonal route.
(2) Optimize your structure

Go to Script Generator
 K-point Sampling
nA=9 nB=9 nC=1,
Due to 2D nature in A,B direction
Spin: Unpolarized (No energy level separation)
Polarized (The energy level separation
in valence band)
Do not constrain cell

Save your Job

Run it!
(3) Change your unit cell

● Changing unit cell is for better later simulation and results display.
● Changing unit cell do not means changing the lattice structure.

Drag your structure

into Builder
Change the supercell (Coordinate vector)
●Make it into rectangular coordinate

Swap Axes
●Make it more transparent appearance
 Center your atoms in the simulation box

Press Ctrl + R:
Important!

Change your lattice type into Simple orthorhombic

● Simple orthorhombic is for rectangular box.
(4) Simulate your structure

Go to Script Generator

Add your items.

● Physical properties you are interested.
K-point Sampling
nA=1 nB=9 nC=9,
Due to 2D nature in B, C direction
 K space route:
G, Y, Z, G
● G(0,0,0)
● Y(0,1,0)
● Z(0,0,1)

● Do not add X(1,0,0)

due to 2D nature in B,C direction
(5) See your simulation results!
Band structure for monolayer MoS2 Density of states for monolayer MoS2
 Chemical potential for monolayer MoS2

Electron density for monolayer MoS2

Effective mass
 Effective mass

Direction: [0, 1, 0]: zigzag

[0, 0, 1]: armchair Drag your nc file into Effective Mass Box
Relative band index:
0: Electrons
-1: Holes
3. IV curve for MoS2 nanoribbon

Repeat unit cell 5×9 Add electrodes

● Make it into nanoribbon
Device structure
Go to Script Generator
Choose: 1st New Calculator:
1. New Calculator K-points 1×1×50
2. Transmission Spectrum Bias voltage: 0.01V
3. New Calculator
4. Transmission Spectrum
Increase Maximum steps to 1000
● Assure Converging
Set the boundary condition:
1. Periodic
2. Dirichlet: The electric potential continues at the boundary
3. Neumann: The electric field continues at the boundary
For the 2ND New Calculator,
set the same parameters but different
electrode voltage: 0.02V

Save and Run!

See your results

Your results in Window 3 See your results

Drag your nc file into I-V Curve box
 Your results:
● Transmission Spectrum
● Current vs. Voltage
Calculated by non-equilibrium Greens function (NEGF)
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@gmu.edu
Phone number: 7036470780
Engineering Building 2602