First-principles calculations of GaAs1-xPx-Al0.3Ga0.7As(001) band offsets

Abstract

The GaAs1-xPx-Al0.3Ga0.7As(001) band offsets are calculated for both the GaAs and (Al0.3Ga0.7)-(As1-xPx) interface bonds within first-principles local density functional theory. It is found that the band offsets are independent of the type of interfacial bond, while the valence band offset, VBO, decreases linearly with x as VBO = 0.143 - 0.153x eV and the inferred conduction band offset CBO (the band-gap difference minus the valence band offset) decreases linearly as CBO = 0.236 - 0.590x eV for 0.0 ≤ x ≤ 0.20.