Alignment of Defect Energy Levels at Si-SiO[sub 2] Interface from Hybrid Density Functional Calculations

Audrius Alkauskas,Alfredo Pasquarello,Nelson Studart,MaríLia Caldas,Peter Broqvist

doi:10.1063/1.3295562

Alignment of Defect Energy Levels at Si-SiO[sub 2] Interface from Hybrid Density Functional Calculations

Audrius Alkauskas, Alfredo Pasquarello + Show 3 more

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https://doi.org/10.1063/1.3295562

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Publication Date: Jan 1, 2010

Citations: 4

#Charge Transition Levels Of Defects #Hybrid Density Functional Calculations + Show 8 more

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Abstract

We use a scheme based on hybrid density functionals to calculate charge transition levels of defects in SiO2. We align the calculated levels to the band edges of Si at the Si‐SiO2 interface. We find a good agreement between calculated and measured defect energy levels.

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