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Charge state of the O molecule during silicon oxidation through hybrid functional calculations
Audrius Alkauskas, Peter Broqvist, Alfredo Pasquarello
We study the charge state of the diffusing O molecule during silicon oxidation through hybrid functional calculations. We calculate charge transition levels of O in bulk Si…
Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density Functional Calculations
Audrius Alkauskas, Peter Broqvist, Fabien Devynck +1
Band offsets at semiconductor-oxide interfaces are determined through a scheme based on hybrid density functionals, which incorporate a fraction of Hartree-Fock exchange. For e…
Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem
Audrius Alkauskas, Peter Broqvist, Alfredo Pasquarello
For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme. Since the latter s…