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