From density functional theory to defect level in silicon: Does the “band gap problem” matter?

By Peter A. Schultz

Multiscale Dynamic Materials Modeling, Sandia National Laboratories, Albuquerque, NM


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    Ganesh Krishna Hegde

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    A question regarding the suitability of using defect formation energies for calculating recombination rates: A defect once formed, introduces it’s own set of allowed energy levels. Presumably, the levels that are most problematic are the ones that exist in the band gap. The defect formation energy could be in the range of energy levels introduced by the defect, but it is unclear how it automatically is the most important energy level characterizing a defect. Wouldn’t a local density of states at a particular defect give a more complete picture of energy levels associated with a defect? Does the LDA/GGA approach give ‘correct’ answers in such a case?

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