ALBERT

Notes: We study the effects of a few types of atomic disorder on the electronic and optical properties of AlAs/GaAs (001) and (111) superlattices: (i) atomic intermixing across the interfaces; (ii) replacing a single monolayer in a superlattice by one containing the opposite atomic type (isoelectronic δ doping); and (iii) random layer-thickness fluctuations in superlattices (SL). Type (i) is an example of lateral disorder, while types (ii) and (iii) are examples of vertical disorder. Using three-dimensional empirical pseudopotential theory and a plane-wave basis, we calculate the band gaps, electronic wave functions, and optical matrix elements for systems containing up to 2000 atoms in the computational unit cell. Spin-orbit interactions are omitted. Computationally much less costly effective-mass calculations are used to evaluate the density of states and eigenstates away from the band edges in vertically disordered SLs. Our main findings are: (i) Chemical intermixing across the interface can significantly shift the SL energy levels and even change the identity (e.g., symmetry) of the conduction-band minimum in AlAs/GaAs SLs; (ii) any amount of thickness fluctuations in SLs leads to band-edge wave-function localization; (iii) these fluctuation-induced bound states will emit photons at energies below the "intrinsic'' absorption edge (red shift of photoluminescence); (iv) monolayer fluctuations in thick superlattices create a gap level whose energy is pinned at the value produced by a single δ layer with "wrong'' thickness; (v) (001) AlAs/GaAs SLs with monolayer thickness fluctuations have a direct band gap, while the ideal (001) superlattices are indirect for n〈4; (vi) there is no mobility edge for vertical transport in a disordered superlattice, because all the states are localized; however, the density of states retains some of the features of the ordered-superlattice counterpart. We find quantitative agreement with experiments on intentionally disordered SLs [A. Sasaki, J. Cryst. Growth 115, 490 (1991)], explaining the strong intensity and large red shift of the photoluminescence in the latter system. We provide predictions for the case of unintentional disorder. © 1995 American Institute of Physics.