QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: narin on October 29, 2016, 09:37
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Hello
I can easily build any graphene nanoribbon in VNL. However I'm trying to build armchair and zigzag black phosphorene nanoribbons and couldn't accomplish since some atoms have translation as shown in the attached figure. I'd be glad if you could help me build these structures. Thanks.
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Hello,
You might first try to first build monolayer phosphorene as explained in this tutorial:
http://docs.quantumwise.com/tutorials/crystal_builder/crystal_builder.html
and then create a nanoribbon starting from the structure of monolayer phosphorene.
Regards,
Daniele.
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You have to choose the vacuum thickness such that the physical properties of your interest do not virtually depend on the actual value adopted. So, you have to do a couple of calculations for different thicknesses to figure out what is the thickness that suits your requirement for the accuracy of the calculation.
Regarding the dispersion direction, I guess this is your choice of making a nanoribbon in the direction of your research interest as well as setting all the other nanoribbon parameters.
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Please have a look at the previous post of mine.