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NEGF and band gap
Date: 2015/12/09 17:39
Name: derek

Hi,

May I ask you for an advise concerning transport properties (i-v curve for example) of metal-semicoductor contact. As OpenMX exchange-correlation functionals underestimate the energy band gap of semiconductors, I am wondering how it may influence the transport calculations. Maybe there is no problem because of we are at the grond state?

Best regards
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Re: NEGF and band gap ( No.1 )
Date: 2015/12/09 21:26
Name: Artem Pulkin

Hi,

I have an answer to the following question: how does the size of a band gap of a semiconductor influences ballistic tranport across metal-semiconductor boundary?

The answer is fairly simple: you are going to have no transport (I=0) in some energy (voltage) region because there are no states in the gap of a semiconductor. The size of this energy (voltage) region is exactly the size of the gap.

Artem
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