Computational band-structure engineering of III–V semiconductor alloys

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Abstract
Accurate band structures of binary semiconductors AB ( A=Al, Ga, In and B=P, As, Sb ) and selected ternary III–V semiconductors were calculated using an all-electron screened exchange approach within the full potential linearized augmented plane-wave method. Fundamental band gaps and Γ–L and Γ–X separations in higher-lying conduction bands are predicted with an accuracy of a few tenths of 1 eV. Screened exchange also performs better than the local density approximation for calculating conduction-band effective masses. Highly n-doped InPAs materials with compositions near InP 0.2 As 0.8 offer lower effective masses, greater optical band-gap shifts, and potentially higher electron mobility than n-doped InGaAsmaterials with comparable band gaps.