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QuantumATK => General Questions and Answers => Topic started by: danial on July 23, 2015, 18:02

Title: band gap problem in H2_terminated Silicene nanoribon
Post by: danial on July 23, 2015, 18:02

first I should really appreciate from  Dr.Bloom and Dr.Martinez for their help and kindness.

 then  my  band gap problem in H2_terminated Silicene nanoribon, I would like to regenerate the following paper :

https://www.google.com/url?sa=t&rct=j&q=&esrc=s&source=web&cd=1&cad=rja&uact=8&ved=0CCIQFjAAahUKEwjN9rmqyfHGAhWK_XIKHQExABs&url=http%3A%2F%2Fwww.nature.com%2Farticles%2Fsrep10547&ei=2QixVY2mNYr7ywOB4oDYAQ&usg=AFQjCNHNmUdIXqvevCYjkWU-xHpG4vs4ow&sig2=i90SCLoj2aBuw93p8vb2Mg&bvm=bv.98476267,d.bGQ

first I create the 4-SiNR like greaphene (from plugin/ Nanoribons)  but I changed the Si-Si length to 2.27A  according to the papers.
 after that optimization geometry with maximum force  on each atom is no more than 0.01 eV/A  and also with the condition of Spin Polarization.
in the next step passivated with H2 and again optimize the structure with the same value that I had it before.
finally run the band structure calculation  .

but the result is not like the paper, I try a lot, like first passivisation . no polarization  etc.

may I kindly asked you to help me?

sincerely yours

Title: Re: band gap problem in H2_terminated Silicene nanoribon
Post by: danial on July 23, 2015, 18:09

the optimized and band structure file is in following link:

https://www.dropbox.com/s/7xye32be8dhmtaa/ATK.rar?dl=0

Title: Re: band gap problem in H2_terminated Silicene nanoribon
Post by: danial on July 24, 2015, 21:25

would it be possible to help me?!

Thanks Anyway

Title: Re: band gap problem in H2_terminated Silicene nanoribon
Post by: Anders Blom on July 25, 2015, 22:51

ATK 13.8.1 is not a supported version of our software anymore.