armchair mos2 nanoribbon

[skg]

hi,
please explain how to change unit cell of mos2 to build armchair mos2 nanoribbon.

[Umberto Martinez]

hi,
please explain how to change unit cell of mos2 to build armchair mos2 nanoribbon.

Follow this tutorial until point 5 to have a MoS2 monolayer:
http://quantumwise.com/support/tutorials/item/100-mos2-nanotubes

6. Open Bulk Tools>Repeat. repeat in A by N times to have the N-wide armchair nanoribbon.
7. increase the size of your cell along the A axis bi about 15-20 Å and center the coordinate Coordinate Tools>Center
8. "Bulk Tools>Swap Axes", click BC then YZ
9. have fun.

[lknife]

In my opinion, it is needed and necessary to relax the geometry of the nanoribbon, since the edge state of the nanoribbon might be different with that of the central region.

However, because the number of atoms in the unit cell of nanoribbon is much larger than that in a primitive cell of MoS2 monolayer (only 3 atoms), it would be a demanding task to relax the geometry. Thus, in many cases, after relaxing the geometry of MoS2 monolayer, someone directly cut/repeat the monolayer to a nanoribbon without further relaxing.

[Petr Khomyakov]

Take a look at Reply#2 at https://quantumwise.com/forum/index.php?topic=5123.msg22193#msg22193.

[Petr Khomyakov]

You do not need InSe to build a MoS2 nanoribbon, as you may use a nanoribbon plugin for that, see https://docs.quantumwise.com/tutorials/vnl_graphene_transistor/vnl_graphene_transistor.html#vnl-graphene-transistor-small.

[Ulrik G. Vej-Hansen]

Yes, that should work well for your purpose. Note that there is a newer version of that tutorial: https://docs.quantumwise.com/tutorials/mos2_cnt/mos2_cnt.html

[Jess Wellendorff]

How will your InSe nanoribbon differ from an ordinary graphene nanoribbon? The Nanoribbon plugin cannot be used?

[lknife]

If you have built the armchair nanoribbon, you just need to swap the axis to get a zigzag nanoribbon: to make the c axis along the zigzag direction.

[lknife]

If you have got the optimized bulk configuration of  MoS2 monolayer, you can do the following steps to get the nanoribbon:
1. change the lattice type of MoS2 from hexagonal to simple orthorhombic using  "supercell"
2. if you want to get armchair nanoribbon, make the c axis along the armchair direction using "swap axis"
3. if you want to get zigzag nanoribbon, make the c axis along the zigzag direction using "swap axis"
4. after that, add sufficient vacuum to the nanoribbon along the direction perpendicular to the c axis.

Finished.

[Anders Blom]

https://docs.quantumwise.com/tutorials/mos2_cnt/mos2_cnt.html