Dangling bond charge transition levels in AlAs, GaAs, and InAs

Abstract

Charge transition levels of dangling bonds in III–V semiconductors (AlAs, GaAs, and InAs) are determined via hybrid density-functional calculations. In GaAs, the Ga and As levels are found at 0.28 eV below the conduction band and at 0.16 eV above the valence band, respectively, in good correspondence with measured levels. These defect levels line up across the present semiconductor series for a band alignment based on experimental offsets. For In0.53Ga0.47As, both the In and Ga levels are inferred to resonate with the conduction band while the As level remains in the gap at 0.1 eV from the valence band.