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We present design equations for error function (or “S-graded”) graded buffers for use in accommodating lattice mismatch of heteroepitaxial semiconductor devices. In an S-graded metamorphic buffer layer the composition and lattice mismatch profiles follow a normal cumulative distribution function. Minimum-energy calculations suggest that the S-graded profile may be beneficial for control of defect densities in lattice-mismatched devices because they have several characteristics which enhance the mobility and glide velocities of dislocations, thereby promoting long misfit segments with relatively few threading arms. First, there is a misfit-dislocation-free zone (MDFZ) adjacent to the interface, which avoids dislocation pinning defects associated with substrate defects. Second, there is another MDFZ near the surface, which reduces pinning interactions near the device layer which will be grown on top. Third, there is a large built-in strain in the top MDFZ, which enhances the glide of dislocations to sweep out threading arms. In this paper we present approximate design equations for the widths of the MDFZs, the built-in strain, and the peak misfit dislocation density for a general S-graded semiconductor with diamond or zincblende crystal structure and (001) orientation, and show that these design equations are in fair agreement with detailed numerical energy-minimization calculations for ZnSySe1−y/GaAs (001) heterostructures.

The design of lattice-mismatched semiconductor devices requires a predictive model for strains and threading dislocation densities. Previous work enabled modeling of uniform layers but not the threading dislocations in device structures with arbitrary compositional grading. In this work we present a kinetic model for lattice relaxation which includes misfit–threading dislocation interactions, which have not been considered in previous annihilation–coalescence models. Inclusion of these dislocation interactions makes the kinetic model applicable to compositionally graded structures, and we have applied it to ZnSe/GaAs (001) and ZnSySe1−y/GaAs (001) heterostructures. The results of the kinetic model are consistent with the observed threading dislocation behavior in ZnSe/GaAs (001) uniform layers, and for graded ZnSySe1−y/GaAs (001) heterostructures the kinetic model predicts that the threading dislocation density may be reduced by the inclusion of grading buffer layers employing compositional overshoot. This “dislocation compensation” effect is consistent with our high-resolution x-ray diffraction experimental results for graded ZnSySe1−y/GaAs (001) structures grown by photoassisted metalorganic vapor-phase epitaxy.

We have conducted a theoretical study of the equilibrium strain and misfit dislocation density profiles for “S-graded” buffer layers of InxGa1−xAs on GaAs (001) substrates in which the compositional profile follows a normal cumulative distribution function. On the basis of this modeling work we show that the S-graded layer exhibits misfit dislocation-free regions near the substrate interface and the free surface (or device interface). The equilibrium peak misfit dislocation density as well as the thicknesses of the dislocation-free regions may be tailored by design of the compositional profile; this in turn should enable minimization of the density of electronically active threading dislocations at the top surface. S-graded buffer layers may therefore facilitate the achievement of metamorphic device structures with improved performance compared with similar structures having uniform or linearly graded buffers.

Exponentially graded semiconductor layers are of interest for use as buffers in heteroepitaxial devices because of their tapered dislocation density and strain profiles. Here we have calculated the critical layer thickness for the onset of lattice relaxation in exponentially graded InxGa1−xAs/GaAs (001) heteroepitaxial layers. Upwardly convex grading with \( x = x_{\infty } \left( {1 - {\rm e}^{ - \gamma /y} } \right) \) was considered, where y is the distance from the GaAs interface, γ is a grading length constant, and x∞ is the limiting mole fraction of In. For these structures the critical layer thickness was determined by an energy-minimization approach and also by consideration of force balance on grown-in dislocations. The force balance calculations underestimate the critical layer thickness unless one accounts for the fact that the first misfit dislocations are introduced at a finite distance above the interface. The critical layer thickness determined by energy minimization, or by a detailed force balance model, is approximately \( h_{\rm{c}} \approx 0.243\;\mu {\hbox{m}}\left( {\gamma /1\;\mu {\hbox{m}}} \right)^{0.5} \left( {x_{\infty } /0.1} \right)^{ -0.54} . \) Although these results were developed for exponentially graded InxGa1−xAs/GaAs (001), they may be generalized to other material systems for application to the design of exponentially graded buffer layers in metamorphic device structures such as modulation-doped field-effect transistors and light-emitting diodes.

We report an experimental and modeling study of ZnS y Se1−y /GaAs (001) structures, all of which comprised a uniform top layer of ZnS0.014Se0.986 grown on a compositionally graded buffer layer or directly on the GaAs substrate. High-resolution x-ray diffraction was used to estimate dislocation densities on type A slip systems, with misfit dislocation (MD) line segments oriented along the $$ [1\bar{1}0] $$ direction, and type B slip systems, with MD line segments oriented along a [110] direction. A control sample having no graded buffer exhibits equal dislocation densities on the two types of slip systems (D A ≈ D B ≈ 1.5 × 108 cm−2), but a forward-graded (FG) structure (grading coefficient of 27 cm−1) exhibits 20% more dislocations on the type B slip systems (D A ≈ 1.6 × 108 cm−2 and D B ≈ 1.9 × 108 cm−2) and a steep forward-graded structure (grading coefficient of 54 cm−1) exhibits 50% more type B dislocations (D A ≈ 2 × 108 cm−2 and D B ≈ 3 × 108 cm−2). The insertion of an overshoot interface reduced the dislocation densities in the uniform top layer by promoting annihilation and coalescence reactions, but type B dislocations were removed more effectively. Based on equilibrium calculations the overshoot graded layer in the steep graded overshoot structure is expected to exhibit large compressive and tensile strains, with a reversal in the sign of the strain near its middle, which may promote annihilation and coalescence reactions between threading dislocations.

The critical layer thickness hc for the onset of lattice relaxation has important implications for the design of pseudomorphic and metamorphic II–VI device structures on lattice-mismatched substrates. Several theoretical models have been developed for the critical layer thickness, including the well-known force-balance model of Matthews and Blakeslee [J. Cryst. Growth 27, 188 (1974)]. Experimentally measured critical layer thicknesses in ZnSe/GaAs (001) heterostructures are often at variance with one another as well as the Matthews and Blakeslee model. By assuming that the lattice relaxation is a fixed fraction of the equilibrium relaxation (constant γ/γeq), Fritz [Appl. Phys. Lett. 51, 1080 (1987)] has shown that the measured hc may be much larger than the equilibrium value when using a finite experimental resolution. However, the assumption of constant fractional relaxation is not applicable to any heterostructure exhibiting kinetically limited lattice relaxation. In order to reconcile the conflicting r...

This work presents a computational approach for the determination of equilibrium strain and dislocation density in nitride-based heterostructures. Verification of this approach is demonstrated in the calculation of critical layer thickness for In x Ga 1-x N / GaN (0001) as compared to other work. The present modeling approach can also be applied to heterostructures of varying compositional profiles and structure. To demonstrate this, we studied the equilibrium strain and misfit dislocation density profiles for metamorphic In x Ga 1-x N / GaN (0001) heterostructures containing uniform layers on top of linearly-graded buffers. These structures were also compared to similar arsenide-based heterostructures involving In x Ga 1-x As / GaAs (001) with the zinc blende crystal structure. The generalized energy minimization modeling tool presented here can be readily extended to arbitrarily graded nitride heterostructures with polar, semi-polar, or non-polar orientations.

We have calculated the equilibrium misfit dislocation density and strain profiles in reverse-graded heteroepitaxial layers, using Si1?xGex/Si (0?0?1) as a model material system. In these structures there is a finite lattice mismatch at the substrate interface and the composition is graded linearly in such a way that the lattice mismatch decreases with distance from this interface. Reverse-graded layers exhibit two distinct behaviors which may be referred to as unkinked and kinked. In the unkinked reverse-graded layer the misfit dislocations are confined to a thin region near the substrate interface, the residual strain is a linear function of distance from the interface and the strain exhibits a sign reversal within the layer. Kinked reverse-graded layers exhibit a kink in the strain versus distance characteristic, and this kinked region contains a nearly constant density of misfit dislocations. We have developed models for the behavior of both types of reverse-graded layers, and we show that these models provide accurate predictions for Si1?xGex/Si (0?0?1) reverse-graded layers.