Ok, if you are using a doped electrode, then you have moved the Fermi
level out of the band gap, so that is good, and in principle it should work.
But you should expect to need a lot more layers in the central region
than for a metal. It depends on the screening length of the
semiconductor you are using and the properties you are investigating.
You need to do a very careful convergence study with the size of the
central region, especially if you expect the central region to be charged.
Mads Engelund
On 05/29/2014 09:11 AM, zehab sohbatzadeh wrote:
Very thanks from your reply Dr.Engelund.
Clearly I dont understand that one can use semiconductor electrode or
no? I use Fe-doped 6AGNR as electrode but it has gap when I relax it
alone and then calculate its band gap.
thank you in advance
Zihab Sohbatzadeh,
PhD Student,
Dept. of Physics,
Faculty of Science,
Ferdowsi University of Mashhad ,
Mashhad ,
Iran .
Mobile: +98 9153490795
Phone: +98 511 8818534
Fax : +98 511 8796416
------------------------------------------------------------------------
*From:* Mads Engelund <[email protected]>
*To:* [email protected]
*Sent:* Thursday, May 29, 2014 10:56 AM
*Subject:* Re: [SIESTA-L] semiconductot electrod
Short answer, probably not.
The chemical potential is assumed to be constant once you reach the
electrodes - not really consistent with the band bending of
semiconductors.
If you can use some tricks to move the fermi level out of the gap and
use a very large central region(only doable for interface studies)
then...maybe. But be very careful with checking convergence with size.
Mads Engelund
On 05/29/2014 06:54 AM, zehab sohbatzadeh wrote:
Hi dear users
Can we use semiconductor electrodes in transport calculation?
best regards
Zihab Sohbatzadeh,
PhD Student,
Dept. of Physics,
Faculty of Science,
Ferdowsi University of Mashhad ,
Mashhad ,
Iran .
Mobile: +98 9153490795
Phone: +98 511 8818534
Fax : +98 511 8796416
