QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ashokgrg19 on August 13, 2017, 22:48

Title: Thin film deposition of Sn on CdTe
Post by: ashokgrg19 on August 13, 2017, 22:48

I am wondering, What kind of potential we need for the thin film deposition of Sn on CdTe? It is because there is no potential  available for thin film deposition of Sn on CdTe.
Thnaks,
Ashok

Title: Re: Thin film deposition of Sn on CdTe
Post by: Ulrik G. Vej-Hansen on August 14, 2017, 09:24

You need a potential, of any relevant type, that is designed to model those three elements, and their interactions, well. You can implement your own potentials in ATK, so I suggest that you search the literature for such a potential - it might be out there already.

Title: Re: Thin film deposition of Sn on CdTe
Post by: ashokgrg19 on September 6, 2017, 16:27

Thank you for the information, actually I have searched the literature, and I found that very few numbers of works are done  with this element. I don't know how can create my own potential using quantumwise sowftware.
Recently, I am trying to do thin film deposition of Sn on Corundum(Al203),but I keep getting this kind of error massage " Total                   :      37.34 s
Traceback (most recent call last):
  File "Cltestn3.py", line 742, in <module>
    method=method
  File ".\zipdir\NL\Dynamics\MolecularDynamics\MolecularDynamics.py", line 388, in MolecularDynamics
  File "Cltestn3.py", line 664, in __call__
    next_element = possible_elements[element_index]
IndexError: list index out of range" .
so, my question is whether my scripts file hasn't written properly OR something else.
I would really appreciate if you go through my scripts file once.
Thank you once again.

Title: Re: Thin film deposition of Sn on CdTe
Post by: Ulrik G. Vej-Hansen on September 7, 2017, 11:18

The problem originates from the fact that the original script is written for depositing a compound with two elements. It therefore contains a mechanism to switch between the two elements, but as you have only one element, this switching causes it to call an index which does not exist in your list of elements.

The simple solution is to simply comment out this line: (line 707 in my version)

Code

            self._deposited_index += 1

You might want to do a little more cleaning up, but it should not be necessary.

Creating a new potential from scratch is not something we include in our software yet, but it is something we would like to do in the future. However, it is a long and complicated process, if the potential is to be completely reliable.

Title: Re: Thin film deposition of Sn on CdTe
Post by: ashokgrg19 on October 1, 2017, 20:54

Thank you for the reply,
I am trying to set up equilibrium simulation of Corundum , however, the output of my file shows that the configuration of the whole systems drifts out of the cell structure. I don't know how to fix up that problem. Do you have any suggestion on this ? The attached file along this email is my output file.

Title: Re: Thin film deposition of Sn on CdTe
Post by: Ulrik G. Vej-Hansen on October 2, 2017, 15:35

It just reflects the fact that you have periodic boundary conditions. In the movie tool you can right-click and select  "Wrap bulk atoms" to visually put them back into the cell. You may also wrap them into the cell as described in this tutorial: https://docs.quantumwise.com/tutorials/deposition/deposition.html

Note that atoms are allowed to "leave" the cell on purpose, as this allows tracking their Mean Square Displacement etc., which is useful for analyses.

Title: Re: Thin film deposition of Sn on CdTe
Post by: ashokgrg19 on October 2, 2017, 20:45

Thank you for the reply.

Title: Re: Thin film deposition of Sn on CdTe
Post by: ashokgrg19 on November 6, 2017, 02:36

Dear Sir\Madam,
I am trying to deposit Sn on Corundum substrate, and was able to make a bombardment of Sn on Corundum. On analyzing my output file through movie tool, the result was completely different than what I supposed to get. The Sn atoms which I bombardment on Corundum substrate are not completely attached with the substrate. I mean there are barely three to four atoms stick with the substrate, and remaining atoms are reflected back from the substrate. When I ran the example that quantumwise provided on there tutorial for thin film deposition, all of the Si atoms are deposited on the substrate. I don't know what's wrong with my input file. I would really appreciate if you guys help me to figure out this problem on my script file. The file which I attached along with this email is my input file.
Respectfully,
Ashok Gurung

Title: Re: Thin film deposition of Sn on CdTe
Post by: Anders Blom on November 6, 2017, 05:16

The potential you are using is designed for oxides, with some metal impurities. It will most likely work for the case you are trying

Title: Re: Thin film deposition of Sn on CdTe
Post by: ashokgrg19 on November 6, 2017, 07:44

Thank you for the reply.  So it means that the potential that I choose is not compatible with my simulation.
Thank you !