Computational band-structure engineering of III–V semiconductor alloys

Geller, Clint B.; Wolf, Walter; Picozzi, Silvia; Continenza, Alessandra; Asahi, Ryoji; Mannstadt, Wolfgang; Freeman, Arthur J.; Wimmer, Erich
July 2001
Applied Physics Letters;7/16/2001, Vol. 79 Issue 3
Academic Journal
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[sub 0.2]As[sub 0.8] offer lower effective masses, greater optical band-gap shifts, and potentially higher electron mobility than n-doped InGaAs materials with comparable band gaps. © 2001 American Institute of Physics.


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