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Author Topic: Silicene nanoribbons  (Read 3848 times)

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Offline Sukhdeep

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Silicene nanoribbons
« 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?
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Offline Anders Blom

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Re: Silicene nanoribbons
« Reply #1 on: March 3, 2016, 11:27 »
Please don't reuse topics - make your own, for a new discussion.

Before, in bulk.
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Offline Sukhdeep

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Re: Silicene nanoribbons
« Reply #2 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?
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Offline Jess Wellendorff

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Re: Silicene nanoribbons
« Reply #3 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?
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