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Messages - khariyahA

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General Questions and Answers / Introduce strain
« on: January 15, 2023, 14:08 »
I want to introduce strain to (1-D nanoribbon). I have read past discussion on strain in the forum and i get a little confused. I need help from expertise. Is this how strain is introduced ? (here i attach picture of before and after strain). Can expertise correct me if i do it wrong way.

From bulk tools:
-> lattice parameters (lattice type in "unit cell" and i keep "fractional coordinates")
-> repeat (i repeat along C-axes)
->stretch cell (i select all atom, and i did strain in A-axes by "moved" it ). Here i did strain 1%.

Do i need to include together optimize geometry under bulk calculation ?
Really appreciate anyone reply to this. Thank you.

I currently studying BC2N nanoribbon with back gate. I need help, i was wondering why the curve does not showing like typical id vds characteristic of mosfet.

Here are the settings I used:
-Lcao calculator
-left & right electrode in lcao calculator : 0V
-Multi-grid solver type, where (A & B) i put Neumann, and C i put Dirichlet.

Below i attached the side and front view of BC2N with back gate structure, and the id vds obtained. I appreciate any help and suggestions.

General Questions and Answers / Error occured
« on: October 24, 2022, 13:34 »
Im trying to run my simulation. After i send script to job manager, this messages of error popup. Can anyone guide me what should i do ?
I really appreciate it.

Thank you Sir for your reply. But Sir, the concentration of gases used in experiment might be different from simulation. Or can we know the concentration for each molecules ?

Hi, i need help. Can we know the concentration used of the studied gas ? Is there any features on the specification for the concentration of the studied gas?

General Questions and Answers / Metallic in spatial region voltage
« on: September 16, 2022, 08:04 »
Hi, i was trying to design a device using bc2n with back gate. I have followed the tutorial and found about the setting for spatial region, please see picture below. Could you please explain to me about metallic voltage. Is there any ideal value to set for metallic voltage ? Is it okay to put 0V. I was trying to produce current vs gate-source voltage using Iv characteristic.

General Questions and Answers / Re: Bending or twister
« on: September 7, 2022, 09:47 »
Thankyou Dr Blom :)  i finally able to do it

General Questions and Answers / Bending or twister
« on: September 6, 2022, 16:06 »

Im using quantumatk version s-2021.06. How can i apply bending or twister on GNR ? On tutorial , there is option for this.
Appreciate if anyone can guide me on this. Thankyou :)

General Questions and Answers / Back gate
« on: August 18, 2022, 21:38 »
Hi Sir,

will it possible if back gate is apply within the left and right electrode of, lets say graphene nanoribbon ? or does back gate must apply with source and drain only, which the analysis will be under IV characteristics ?
I really appreciate any advice and help on this

Dr Blom, I got confused a little bit about the type of this structure, is it armchair edge or zigzag edge nanoribbon?

And I also got a problem to come out with the transmission spectrum and I-V characteristics of that material since there is problem at device tools (device from bulk). Then, after getting the output, how to vary the width and length of that structure?(I need to compare their band structures with various lengths and widths). I hope you could help me to overcome all the issues. Thank you in advance Dr Blom!

Thank you so much for helping me Dr Blom. I sincerely appreciate it  :)

Dr Blom, I think i finally understand it. The structure is not supposed to be on top of each other or either in bi-layer structure, as in the reference paper attachment below. Mxene nanoribbon, Ti2CO2 is structure that consists of 3 atoms which are Ti, C and O. I tried to find Ti2CO2 in the database files, but the structure is not there. How can i build 3 atoms to one structure ? From the plugin features, it only can build 2 atoms at one time.

I hope you can help me figure out this. Thank you Dr Blom.

Thankyou so much Dr Blom for your reply   :)

Dr Blom, can you explain further how to separate the layers ?
If i separate the layers, it will become 2 different layers and will not form the intended material.

Hi everyone, I really need help, im having issue about overlapping.
Im currently studying about mxene nanoribbon, Ti2CO2. To form Ti2CO2 nanoribbon, i tried to build it separately, which first i build C-Ti nanoribbon and then C-O nanoribbon. After that, i drag C-Ti nanoribbon onto C-O nanoribbon. The structure will look like below.

Before i proceed for running, there is prompt appears saying some atoms overlap and some atoms closer. Sir, is there any way for me to solve this overlap issue ? I want to produce bandstructure.

I really appreciate if you can help me on this.

General Questions and Answers / Re: Charge transfer
« on: December 8, 2021, 10:14 »
Thankyou Sir for your reply :)

I have another question. I have calculated adsorption energy and charge transfer. From the result, I obtained small values for adsorption energy, while large values for charge transfer. I wonder is there any relationship/connection explanation between adsorption energy and charge transfer ?

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