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Theory of Defects, Doping, Surfaces and Interfaces in Wide Gap Nitrides

Published online by Cambridge University Press:  15 February 2011

J. Bernholc ,
P. Boguslawski ,
E. L. Briggs ,
M. Buongiorno Nardelli ,
B. Chen ,
K. Rapcewicz  and
Z. Zhang
J. Bernholc
Affiliation:
Department of Physics, North Carolina State University Raleigh, NC 27695, [email protected]
P. Boguslawski
Affiliation:
Department of Physics, North Carolina State University Raleigh, NC 27695, [email protected]
E. L. Briggs
Affiliation:
Department of Physics, North Carolina State University Raleigh, NC 27695, [email protected]
M. Buongiorno Nardelli
Affiliation:
Department of Physics, North Carolina State University Raleigh, NC 27695, [email protected]
B. Chen
Affiliation:
Department of Physics, North Carolina State University Raleigh, NC 27695, [email protected]
K. Rapcewicz
Affiliation:
Department of Physics, North Carolina State University Raleigh, NC 27695, [email protected]
Z. Zhang
Affiliation:
Department of Physics, North Carolina State University Raleigh, NC 27695, [email protected]
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Abstract

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 Xcation-XN pairs. Turning to surfaces, AIN 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 AIN/GaN/InN interfaces are all of type I, while the A10.5Ga0.5 N/A1N zinc-blende (001) interface may be of type II. Further, the calculated bulk polarizations in wurtzite AIN and GaN are -1.2 and -0.45 μC/cm2, respectively, and the interface contribution to the polarization in the GaN/AlN wurtzite multi-quantum-well is small.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 423: Symposium E – III-Nitride, SiC, and Diamond Materials for Electronic , 1996 , 465
Copyright
Copyright © Materials Research Society 1996

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