how to build Script for setting up Z-shaped mos2 junctions

[Maneesh]

Dear sir
   

 please how to build up the z-shaped mos2 junction as given in graphene junction devices

 give in detail. and how to script generate  of z shaped mos2 junction devices.

so i am very thanks your  quantumwise team

[kstokbro]

I would proceed by
1. build a MoS2 monolayer: http://www.quantumwise.com/publications/tutorials/builder/177-mos2-nanotubes
2. Repeat it to form a large sheet
3. Remove atoms to make the z-shape
4. Use bulk2device to form the two-probe system

[Maneesh]

Dear sir,

Can I use extended Huckel method for  mos2  junction devices  calculation of transmission spectra, and other properties of as given in graphene devices tutorials.  what are the k point sampling and other variables must required  please suggest to me .


thanks       
                             maneesh

[Maneesh]

Dear sir

 Dft study is possible of   mos2 junction devices is possible as given in the tutorial of graphene junction devices.
  what are parameter such as for k point sampling and transmission spectra find .
   
 please to help me 

thanks


                                      maneesh 
 

[Anders Blom]

I would expect similar values as for graphene are relevant since the band gap in MoS2 is at or around the K point too. But these things really should be part of the investigation you carry out to determine, by careful consideration of the band structure and simply by increasing the accuracy (number of k-points) until the results don't change.