Inquiry About Using Twister for Constructing Trilayer TMDs

[Brynn Karst]

Dear Professor,

I hope this email finds you well. I am currently conducting research on the multilayer transition metal dichalcogenides (TMDs).

I would like to use the Twister software to construct trilayer TMDs structures for my project. Could you kindly provide guidance on how to effectively use Twister for this purpose? If there are any specific tips or resources that could help me achieve accurate and efficient results, I would greatly appreciate your advice.

Thank you very much for your time and assistance.

Sincerely,
Brynn

[Mit Naik]

Hi Brynn,

Can you tell me more about how you'd like to construct the trilayer? 

Do you wish to have two distinct twist-angles between the layers or do you only want to twist the middle layer keeping the top and bottom layers aligned? 

Best,

Mit

[Brynn Karst]

Dear Mit,

Thank you for your email.

I currently have two ideas regarding the construction of the trilayer:

1. Sequential Twist Construction: I would first rotate the bottom two layers by a specific angle. For this step, the superlattice vectors formed by the first and second layers would be defined as A1​=ma1​+na2​ and A2​=−na1​+(m+n)a2​, where A1​ and A2​ become the new unit cell vectors of the rotated bilayer. After this, I would perform an additional rotation with the third layer relative to the new bilayer. However, I am unclear about the exact implementation of this second step within Twister. Could you provide guidance on how to approach this?

2. Independent Superlattice Construction: In this approach, I would keep the bottom layer fixed and separately construct superlattices for the bottom layer with the second and third layers. These two superlattices would then be expanded to a common cell that satisfies both sets of unit vectors, and I would combine them into a single structure. Finally, I would combine them into a single structure. I would appreciate your advice on the feasibility and methodology of this idea within Twister.

Looking forward to your insights and suggestions.

Best regards,
Brynn

[Brynn Karst]

Dear Professor,

I hope to have two distinct twist angles between the layers. I have seen some methods mentioned in several papers, and I would like to know how to achieve this using Twister.

Could you provide guidance on how to implement this in Twister?  

Best regards,
Brynn