This documentation shows how to create input files for quantum espresso by folding monolayers into nanotubes, using WSe2 monolayer. Same thing can be done for other monolayers(e.g. graphene, TMD materials: MoSe2, MoS2, WS2 etc. Example of calculated band diagrams from these input files are also given
Download CIF file for WSe2 from Materials Project (https://materialsproject.org/materials/mp-1821/)
Create Monolayer using Burai
Open the downloaded CIF file using Burai, Delete the second layer, then shift the first layer to the middle of the cell using modeler. the monolayer should look like this:
Now copy the contents of the input file and save it as wse2.in
open scf input file using xcrysden
open the wse2.in file using xcrysden and save it as XSF structure naming wse2.xsf as shown in the picture below
open xsf file using VESTA
open the previously saved wse2.xsf file using VESTA, choose export data from file menu, choose *cif as format and save it as wse2.cif
convert cif file into cell file format open a terminal in the folder you have your wse2.cif file and execute the following command
cif2cell -f wse2.cif -p castep -o wse2.cell
This will create a .cell file necessary for c2x
use c2x to generate a nanotube inpute file for QE We will finally use c2x (https://www.c2x.org.uk/nanotube.html) to generate the nanotune.
zigzag nanotube: For generating a (24,0) zig-zag nanotube
c2x -y=24,0 -v --qe wse2.cell wse2_24_0.in
This will create an input file named wse2_24_0.in which can be used by QE for further calculations.
armchair nanotube: For generating a (12,12) armchair nanotube
c2x -y=24,12 -v --qe wse2.cell wse2_12_12.in
chiral nanotube: For generating a (18,12) chiral nanotube
c2x -y=36,24 -v --qe wse2.cell wse2_36_24.in
calculated E-K Band Diagram: For Zigzag WSe2 Nanotube:
For Armchair WSe2 Nanotube:
