Electric field on WS2 monolayer and bilayer
Posted: Thu Aug 28, 2014 1:51 am
Nowdays, I did calculations on two dimensional WS2 under electric field.
I used dipole correction tags, which are EFIELD, IDIPOL, LDIPOL.
In bilayer case, it seems to give reasonable results.
Band structures of each four case are same whether dipole correction is turned on or turned off.
first case : without dipole correction, second to fourth case : EFIELD = 0, IDIPOL = 1,2,3 for each case, LDIPOL = .TRUE.
BUT in monolayer WS2, it seems to give strange results.
Except IDIPOL = 3 case (E-field along z axis, that is normal to WS2 sheet), band structures are not same with each other though EFIELD = 0 !!
I think band structures of EFIELD = 0 and IDIPOL = 1 or 2 should be same with the case without dipole correction.
Please give some ideas for this problem. Thanks for reading my post.
Cheers,
Sungwoo Lee
I used dipole correction tags, which are EFIELD, IDIPOL, LDIPOL.
In bilayer case, it seems to give reasonable results.
Band structures of each four case are same whether dipole correction is turned on or turned off.
first case : without dipole correction, second to fourth case : EFIELD = 0, IDIPOL = 1,2,3 for each case, LDIPOL = .TRUE.
BUT in monolayer WS2, it seems to give strange results.
Except IDIPOL = 3 case (E-field along z axis, that is normal to WS2 sheet), band structures are not same with each other though EFIELD = 0 !!
I think band structures of EFIELD = 0 and IDIPOL = 1 or 2 should be same with the case without dipole correction.
Please give some ideas for this problem. Thanks for reading my post.
Cheers,
Sungwoo Lee