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Synthesis of Nine-atom Deltahedral Zintl Ions of Germanium and their Functionalization with Organic Groups
Published on: February 11, 2012
Hydrogen-mediated nitrogen clustering in dilute III-V nitrides
Mao-Hua Du1, Sukit Limpijumnong, S B Zhang
1National Renewable Energy Laboratory, Golden, Colorado 80401, USA.
Physical Review Letters
|October 10, 2006
Summary
Hydrogenation of nitrogen in III-V nitrides forms clusters, not single atoms, relieving strain effectively. Post-growth dehydrogenation explains metastable nitrogen clusters in GaAsN.
Area of Science:
- Materials Science
- Solid State Physics
- Computational Chemistry
Background:
- Dilute III-V nitrides are crucial in semiconductor technology.
- Nitrogen incorporation induces significant lattice strain.
- The behavior of hydrogenated nitrogen (N-H) is not fully understood.
Purpose of the Study:
- To determine the ground state structures of hydrogenated nitrogen in III-V nitrides.
- To investigate the role of hydrogen in strain relaxation.
- To explain the formation of metastable nitrogen clusters in GaAsN.
Main Methods:
- First-principles calculations (e.g., Density Functional Theory).
- Analysis of cluster formation energies and strain relaxation.
- Modeling of dehydrogenation processes.
Main Results:
- Multi-nitrogen (N) clusters, not single H2*(N) complexes, are the stable ground states for hydrogenated N.
- Cluster formation provides more effective strain relaxation compared to single N hydrogenation.
- Calculations support the suppression of debated H2*(N) configurations.
- Simulated post-growth dehydrogenation of N-H clusters explains observed metastable bare N clusters in GaAsN.
Conclusions:
- Hydrogenation in dilute nitrides favors multi-N cluster formation for optimal strain management.
- The study resolves debates on H2*(N) structures and provides a mechanism for metastable N cluster formation in GaAsN.
- Findings are crucial for understanding and controlling defects in dilute nitride semiconductors.
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