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
