Author Topic: changing basis set  (Read 2244 times)

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Offline tara

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changing basis set
« on: January 29, 2015, 13:48 »
Is there any particular preference for using Bassani.Si_Basis set for all silicon p-i-n  device structure as used in
http://quantumwise.com/publications/tutorials/item/828-silicon-p-n-junction     ??

Using  Bassani.Si_Basis  basis set ,it takes much more Slater koster device  calculation  time as compared to  Vogl.Si_Basis basis set .

Secondly, would there be any improvement in convergence at higher bias =0.8v   using  Bassani.Si_Basis  basis set??

Offline Anders Blom

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Re: changing basis set
« Reply #1 on: January 29, 2015, 23:38 »
The Vogl parameterization is rather rudimentary, it only contains sp3 orbitals, whereas Bassani (or Jancu et al., there are several authors on the paper) created a sp3d5s* model for Si and other semiconductors to make it more accurate. And it is - Vogl is well known to not describe the Delta valley of Si very well at all, and I think you will notice that esp. at high bias.

There have since been published improvements to the Jancu-Bassani models, in particular by Boykin, Klimeck et al., but they mainly adjust details.