QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Sukhdeep on March 3, 2016, 10:05

Title: Silicene nanoribbons
Post by: Sukhdeep on March 3, 2016, 10:05

Hello..my work is based on silicene nanoribbons in device configuration.
I would like to know that should rattle tool be used in bulk or after converting it to device from bulk?

Title: Re: Silicene nanoribbons
Post by: Anders Blom on March 3, 2016, 11:27

Please don't reuse topics - make your own, for a new discussion.

Before, in bulk.

Title: Re: Silicene nanoribbons
Post by: Sukhdeep on March 22, 2016, 08:32

different basis types of huckel sets give unmatching results for thermoelectric properties of silicene nanoribbons..
i have tried all of them and my best thermoelectric results are coming with hoffman for silicon. is it fine? Shall i move further?

Title: Re: Silicene nanoribbons
Post by: Jess Wellendorff on March 22, 2016, 09:20

It is hard to say if your results with Hoffmann basis set is fine or not, unless they somehow compare well to literature values or higher-level theory, e.g. DFT. Perhaps parts of the calculation can be checked with DFT?