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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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