Theory of defects, doping, surfaces and interfaces in wide gap nitrides

The results of extensive theoretical studies of group IV impurities and surface and interface properties of nitrides are presented and compared with available experimental data. Among the impurities, we have considered substitutional C, Si, and Ge. CN is a very shallow acceptor, and thus a promising p-type dopant. Both Si and Ge are excellent donors in GaN. However, in AlGaN alloys the DX configurations are stable for a sufficiently high Al content, which quenches the doping efficiency. At high concentrations, it is energetically favorable for group IV impurities to form nearest-neighbor X(cation)-X(N) pairs. Turning to surfaces, AlN is known to exhibit NEA. We find that the NEA property depends sensitively on surface reconstruction and termination. At interfaces, the strain effects on the band offsets range from 20% to 40%, depending on the substrate. The AlN/GaN/InN interfaces are all of type I, while the Al0.5Ga0.5N/AlN zinc-blende (001) interface may be of type II. Further, the calculated bulk polarizations in wurtzite AlN and GaN are -1.2 and -0.45 mu C/cm(2), respectively, and the interface contribution to the polarization in the GaN/AlN wurtzite multi-quantum-well is small.