First principles valence band offset for Ga-interface in Ga1-xInxP/GaAs superlattice

We present here the results for the electronic structure including the interface states and the band offset for the Ga-interface for the ordered Ga1-xInxP/GaAs superlattice after employing a scalar relativistic version of full-potential self-consistent linear muffin tin orbital (FP-LMTO) method, using density functional theory (DFT) in local density approximation (LDA). The relaxation of atoms in all the layers in the supercell has been considered. The band offsets are quite sensitive to the magnitudes of atomic displacements in the interfacial region. For the minimum energy configuration of the Ga-interface, no atomic displacement in the interfacial region is seen. The predicted values of the valence band offsets for the Ga-interface of the ordered Ga0.5In0.5P/GaAs superlattice lie on the low and the high energy sides of the experimental values available for the disordered GaInP2 alloy.