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Published on: May 28, 2014
Chemical bonding in group III nitrides
Aurora Costales1, Miguel A Blanco, Angel Martín Pendás
1Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo, 33006-Oviedo, Spain.
Journal of the American Chemical Society
|April 11, 2002
Summary
The chemical bonding in group III nitrides (AlN, GaN, InN) shifts from N-N to M-N bonds as coordination increases. This transition weakens the N-N bond due to charge transfer, impacting semiconductor device properties.
Area of Science:
- Materials Science
- Solid-State Chemistry
- Computational Materials Science
Background:
- Group III nitrides (AlN, GaN, InN) are crucial semiconductors with applications in electronics and optoelectronics.
- Understanding their chemical bonding evolution is key to predicting material properties and device performance.
- The transition from small clusters to bulk crystals involves significant changes in bonding character.
Purpose of the Study:
- To analyze the evolution of chemical bonding in group III nitrides from clusters to crystals.
- To explain the destabilization of the N-N bond with increasing metal coordination.
- To correlate bonding properties with charge transfer and predict material behavior.
Main Methods:
- Theoretical analysis of chemical bonding in Al, Ga, and In nitride clusters and crystals.
- Investigation of charge transfer from metal (M) to nitrogen (N) atoms.
- Correlation of N-N bond strength with metal coordination and M-N bond distance.
Main Results:
- The bonding in group III nitrides is partially ionic in clusters and crystals.
- Covalent N-N bond strength decreases with increasing metal coordination due to charge transfer.
- Al clusters exhibit more ionic character and weaker N-N bonds compared to Ga and In clusters.
- Nitrogen atom charge is proportional to metal coordination and dependent on M-N distance.
Conclusions:
- The observed bonding evolution explains previous experimental findings in group III nitrides.
- The study provides insights into predicting structures and defects in nitride-based semiconductor devices.
- Understanding charge transfer and coordination effects is crucial for designing advanced nitride materials.
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