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QuantumATK => General Questions and Answers => Topic started by: bsb_2015 on March 20, 2015, 20:02

Title: beta crystobalite
Post by: bsb_2015 on March 20, 2015, 20:02

Dear all,
How to put electrodes on bulk beta cristobalite for the study of electrical field?
Thanks

Title: Re: beta crystobalite
Post by: zh on March 22, 2015, 01:38

You can refer to the tutorial of "Building a Si-Si3N4 interface"
http://quantumwise.com/publications/tutorials/item/104-building-a-si-si3n4-interface

The basic procedure is quite similar to the one in the above tutorial. The difference is to replace Si and Si3N4 with your electrode and beta cristobalite, respectively. You also have to think about the the lattice-match between your electrode and the beta cristobalite.

Title: Re: beta crystobalite
Post by: bsb_2015 on March 23, 2015, 09:27

Dear Sir,
This will be fine for finite geometry, but not fit for infinite geometry (i.e, bulk). Is it possible to place electrodes to see the effect of electrical field on unit cell as given in the following link. http://quantumwise.com/publications/tutorials/item/512-opening-a-band-gap-in-silicene-and-bilayer-graphene-with-an-electric-field
Please reply as early as possible.
Thanking you in anticipation.

Title: Re: beta crystobalite
Post by: zh on March 23, 2015, 13:59

The tutorial of "Building a Si-Si3N4 interface" is of course demonstrated for the two bulk materials, their surface structures (e.g., thin films), their interface, and their device structures.

The tutorial of "Opening a band gap in silicene and bilayer graphene with an electric field" is demonstrated for a very thin film of silicon or graphite.   I guess that your problem is how to build a thin film of beta cristobalite. This can be done by the "Cleave" tool in VNL. See one of steps in the tutorial of "Building a Si-Si3N4 interface".