Author Topic: band structure of silicene nanosheet  (Read 2769 times)

0 Members and 1 Guest are viewing this topic.

Offline Ashley.amanta@gmail.com

  • Regular QuantumATK user
  • **
  • Posts: 11
  • Country: tr
  • Reputation: 0
    • View Profile
band structure of silicene nanosheet
« on: July 18, 2017, 13:39 »
Hi
I built a silicene nanosheet,the steps are as follow
1.open builder
2.from Add>from plugin >nanosheet
3.change carbon to si
4.set the bond lenght to equal 2.2286
5.Align unit cell vector C with chiral vector n=3,m=0
6.build
7.apply buckle with a depth of 0.44
I relaxed the structure,I want to calculate band structure,I know to calculate band structure I have to from Bulk tools open lattice parametere,and change lattice type to hexagonal and then center it,and analysis band structure around the K point,but when I change it to hexagonal,the structure from nanosheet change to single-dimensional,why?
And the band structure is as follow(I attached band structure)
Thank you

Offline lknife

  • QuantumATK Guru
  • ****
  • Posts: 214
  • Country: us
  • Reputation: 1
    • View Profile
Re: band structure of silicene nanosheet
« Reply #1 on: July 18, 2017, 15:39 »
for the bandstructure of silicene, you can refer to this tutorial http://docs.quantumwise.com/tutorials/opening_a_band_gap/opening_a_band_gap.html