How to build phosphorene nanoribbons?

[narin]

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.

[Daniele Stradi]

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.

[Petr Khomyakov]

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.

[Petr Khomyakov]

Please have a look at the previous post of mine.