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Topics - shyoun

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1
Hello,

I want to compare the tunneling barrier of Metal/2D semiconductor contact.
So I want to add a fermi energy at the effective voltage like 2nd image (https://doi.org/10.1038/s41699-021-00251-y). But I can't find a tutorial about it.
How can I add it?


2
Questions and Answers / MD error
« on: June 23, 2021, 04:29 »
Hello,

I calculated a simulation of deposition of GeH4 on MoS2 with a ReaxFF potential parameter that I made.
And as soon as GeH4 got closer to MoS2, all of atom's information was deleted.

This is part of the structure information.
# Define elements
elements = [Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, .... Hydrogen, Hydrogen]

# Define coordinates
fractional_coordinates = [[ nan,  nan,  nan],
                          [ nan,  nan,  nan],
                          [ nan,  nan,  nan],
                          [ nan,  nan,  nan], ....  [ nan,  nan,  nan]]

# Define velocities
velocities = [[ nan,  nan,  nan],
              [ nan,  nan,  nan],
              [ nan,  nan,  nan], .... [ nan,  nan,  nan]]*Angstrom/fs

Is there any known cause of this kind of error? I wonder why this error is happening.
I'll put up the code and potential information together, just in case it helps.

3
Dear ATK staff,

I want to identify the bands of specific parts in bandstructure of Metal/Semiconductor Heterostructure
And I found the post of forum
https://forum.quantumatk.com/index.php?topic=4161.msg18983#msg18983

But the link of this forum is dead. So, can you give me a new tutorial or link?

Thank you.

4
Hello,

I want to print the DOS graph like Fig 15. in   https://doi.org/10.1103/PhysRevX.4.031005
So I calculated LDOS with the attached code

And calculating was over well, and I can see the result. But I cannot export the data from the result.
How can I get the raw data from the calculation result?

5
I want to try the simulation in this paper through the QuantumATK Nanolab.
https://pubs.acs.org/doi/abs/10.1021/acs.nanolett.7b01727
It is a simulation in which predeposited MoO3 adds S2 gas to create MoS2.

I wonder if the following functions are possible in QuantumATK.
1. Can I graph the energy of the structure that changes through the NEB like Fig2?   I saw that there was the NEB tab in the Builder, but I couldn't find a way to see the change of energy.
2. I want to use ForceFieldCalculater, but there is no information about Mo. Is there no problem to proceed with Molecular Dynamics even if it's not ForceFiledCalculater?

6
In tutorial https://docs.quantumatk.com/tutorials/deposition/deposition.html

Deposition can be simulated in the following ways:
1. Run a new simulation for each newly introduced atom or molecule. The entire deposition simulation can then be performed in an outer loop over the deposited atoms/molecules.
2. Keep all atoms or molecules that should be deposited in a reservoir in the simulation cell. For each new deposition event, take one of these atoms out of the reservoir and place it above the substrate.

And tutorial said 'However, in QuantumATK it is not possible to save the entire simulation into a single MDTrajectory object for later visualization and analysis, due to the varying number of atoms'. I wonder if the latest version is still impossible too. If not, I wonder if there is a tutorial on it.

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