silicon nanowire bandgap query

[nori]

Nanowire Wulff constructor has a bug now, that's why you have to modify a unit cell length along z direction before sp3 passivation.

For instance of Si nanowire(100), you should change the length of C vector from "4.70304 angstrom" to "5.4306 angstrom".

[ramkrishna]

Dear Sir,
         If you have check my script which is attached in the previous post, there you can see that I have done the change of the length of C vector from "4.70304 angstrom" to "5.4306 angstrom" , although I have not got proper result and I also want to verify one thing that, in the nanowire Wulff constructor window, how the radius slot is affecting the length and breadth ? how can I specify the dimension of the rectangular nanowire? 

Regards
Ramkrishna

[nori]

If you really do only the step as "custom->nanowire->wire direction(100)->radius 10A-> (100) surface energy 0.1", you should obtain the Si nanowire in which Si-Si bond length is 2.35152 angstrom and only the unit cell size along z direction is wrong.
But in your structure Si-Si bond length shrink to 2.19488 angstrom, that means you did some additional step to get the structure.

I'm not sure what you did, but this is because you obtained the wrong result.

[ramkrishna]

Dear Sir,
        thank you for your reply and please give the information about my second query in the previous post.


Regards
Ramkrishna

[nori]

I'm afraid that I don't have an answer for the second question because I don't know what algorithm is used for Nanowire Wulff constructor.

[ramkrishna]

Dear Sir,
       I am getting proper result now. Thank you so much for your kind help.

Regards
Ramkrishna