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The impact of the electronic structure of a series of 4H-imidazolate ligands in neutral, heteroleptic Cu(I) complexes is investigated. Remarkable broad and strong ligand-dependent absorption in the...

Although the catalytic carboxylation of unactivated alkyl electrophiles has reached remarkable levels of sophistication, the intermediacy of (phenanthroline)Ni(I)–alkyl species—complexes proposed in numerous Ni-catalyzed reductive cross-coupling reactions—has been subject to speculation. Herein we report the synthesis of such elusive (phenanthroline)Ni(I) species and their reactivity with CO2, allowing us to address a long-standing question related to Ni-catalyzed carboxylation reactions.

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.

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.