Can TranSiesta model heterogeneous interfaces?

Asked by Jingyang Wang on 2017-02-04

Dear SIESTA users,

I'm new to SIESTA, and I need to find out if TranSIESTA can calculate the transport properties of a heterogeneous junction (e.g. metal/semiconductor junction)? Thanks a lot!

Best regards,

Jingyang Wang
Ph.D. candidate, School of Applied and Engineering Physics
Cornell University

Question information

Language:
English Edit question
Status:
Answered
For:
Siesta Edit question
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Last query:
2017-02-04
Last reply:
2017-02-15
Nick Papior (nickpapior) said : #1

Heterogeneous junctions are very hard to calculate using the NEGF scheme.

However, if you apply the same considerations as done in this article:

http://journals.aps.org/prb/references/10.1103/PhysRevB.93.155302

you should be able to use transiesta as well.

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