Author Topic: twist of graphene  (Read 121 times)

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Offline asu

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twist of graphene
« on: July 13, 2018, 20:36 »
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Please suggest to me how to build both side of non-twisting zone in graphene structure if twist 90 degree and also maintain periodicity of both side .


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Offline Petr Khomyakov

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Re: twist of graphene
« Reply #1 on: July 16, 2018, 09:57 »
Please clarify what you want to do with this structure, as it is not really clear from your post. 

Having looked at your structure, I can say that you should increase the lattice parameters in A and B directions by 10-15 Angstrom.  After that you may create a two-probe device from bulk, using Device Tools, if this is the actual purpose of making this structure.

If you want to create a structure periodic in the C-direction, you may mirror your present structure, using the Mirror plugin in the Builder, just tick Fractional and Copy, set N and P to 0 0 1, and then click on Apply.  After that you have to double the lattice parameter in the C-direction in the Bulk Tools -> Lattice parameters. Finally, you get the structure as shown in the png/py-file enclosed. 

Offline asu

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Re: twist of graphene
« Reply #2 on: July 17, 2018, 18:25 »
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Please suggest to me how to build both side of non-twisting zone in zigzag graphene structure if twist 90 degree and also maintain periodicity of both side and how remove of gap between graphene as represent in rectangle  .


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Offline Petr Khomyakov

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Re: twist of graphene
« Reply #3 on: July 17, 2018, 19:07 »
You may use the Builder plugins to build and manipulate the structure the way you want, see https://docs.quantumwise.com/tutorials/builder_manual/builder_manual.html.

Offline asu

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Re: twist of graphene
« Reply #4 on: July 17, 2018, 19:50 »
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I tried to build both side periodic but if repeat in c direction the joint junction shows different. so please suggest to me how to got it.

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Offline Petr Khomyakov

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Re: twist of graphene
« Reply #5 on: July 17, 2018, 21:50 »
I am sorry, but I do not understand your problem.

Offline Ulrik G. Vej-Hansen

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Re: twist of graphene
« Reply #6 on: August 2, 2018, 15:16 »
Is the problem that there is no gap between them, like in the picture you showed? In that case, you can simply extend the central region a little bit before mirroring.