QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ramkrishna on September 10, 2012, 07:06

Title: problem in Hydrogen passivation
Post by: ramkrishna on September 10, 2012, 07:06

Dear Sir,
         In 12.2.2 builder, it is easily possible to passivate Hydrogen for Si and Ge nanowire for different orientation just by clicking the H-passivation button  but for III-V (InAs, InSb -fcc crystal) materials (nanowire) I am unable to passivate. How can I passivate those systems? Please Help.

Regards
Ramkrishna

Title: Re: problem in Hydrogen passivation
Post by: mads.engelund on September 10, 2012, 10:16

Unfortunately I do not think we have an easy workflow for this case.

I think you will have to put them in one by one.

Title: Re: problem in Hydrogen passivation
Post by: Anders Blom on September 11, 2012, 19:19

Why would you want to passivate a III-V nanowire?

Title: Re: problem in Hydrogen passivation
Post by: ramkrishna on September 12, 2012, 09:43

Dear Sir,
         Like Si, Ge nanowires, fcc- III-V nanowires also have dangling bonds. I have checked that without removing these dangling bonds if we simulate, then these gives wrong band structure (see attached band structure) whereas in the refs: http://prb.aps.org/abstract/PRB/v81/i7/e075408 , http://prb.aps.org/abstract/PRB/v73/i12/e125346 , http://ieeexplore.ieee.org/xpls/abs_all.jsp?arnumber=5582272&tag=1 the band structures have been simulated by considering passivation and the band structures are quite satisfied. So, I think for my system, it also requires the passivation. 

Title: Re: problem in Hydrogen passivation
Post by: ramkrishna on September 12, 2012, 18:20

Dear Sir,
        Please help me. I am waiting for your kind reply.

Regards
Ramkrishna

Title: Re: problem in Hydrogen passivation
Post by: Nordland on September 12, 2012, 20:34

Let me skip my usual part about the hydrogen passivization is nonphysical numerical trick to remove surfaces that can be measured experimentally.

This is how I would do it for InAs nanowire.

• Build the InAs wire you want passivated.
• Select all In atoms add the tag "In" for these atoms
• Select all As atoms add the tag "As" for these atoms
• Select all atoms and change the element to Si
• Select all atoms with tag "In" and press change element to In
• Select all atoms with tag "As" and press change element to As

Title: Re: problem in Hydrogen passivation
Post by: ramkrishna on September 13, 2012, 06:33

Dear Sir,
       Thank you for your kind reply.

Quote

Let me skip my usual part about the hydrogen passivization is nonphysical numerical trick to remove surfaces that can be measured experimentally.

Can you please explain me about this? I want to know more in details for my understanding.

Regards
Ramkrishna