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Enlace químico en los nitritos del grupo III
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
Resumen
El enlace químico en los nitritos del grupo III (AlN, GaN, InN) cambia de enlaces N-N a M-N a medida que aumenta la coordinación. Esta transición debilita el enlace N-N debido a la transferencia de carga, lo que afecta las propiedades del dispositivo semiconductor.
Área de la Ciencia:
- Ciencia de los materiales Ciencia de los materiales.
- Química del estado sólido.
- Materiales computacionales Ciencia Ciencia de la computación.
Sus antecedentes:
- Los nitritos del grupo III (AlN, GaN, InN) son semiconductores cruciales con aplicaciones en electrónica y optoelectrónica.
- Comprender la evolución de sus enlaces químicos es clave para predecir las propiedades de los materiales y el rendimiento de los dispositivos.
- La transición de pequeños grupos a cristales masivos implica cambios significativos en el carácter de la unión.
Objetivo del estudio:
- Para analizar la evolución de la unión química en los nitritos del grupo III de los racimos a los cristales.
- Para explicar la desestabilización del enlace N-N con el aumento de la coordinación del metal.
- Para correlacionar las propiedades de unión con la transferencia de carga y predecir el comportamiento del material.
Principales métodos:
- Análisis teórico del enlace químico en grupos y cristales de nitruro de Al, Ga e In.
- Investigación de la transferencia de carga de los átomos de metal (M) a los de nitrógeno (N).
- Correlación de la fuerza de enlace N-N con la coordinación del metal y la distancia de enlace M-N.
Principales resultados:
- El enlace en los nitritos del grupo III es parcialmente iónico en racimos y cristales.
- La fuerza del enlace N-N covalente disminuye con el aumento de la coordinación del metal debido a la transferencia de carga.
- Los cúmulos Al exhiben un carácter más iónico y enlaces N-N más débiles en comparación con los cúmulos Ga e In.
- La carga del átomo de nitrógeno es proporcional a la coordinación del metal y depende de la distancia M-N.
Conclusiones:
- La evolución observada de la unión explica los hallazgos experimentales previos en los nitritos del grupo III.
- El estudio proporciona información sobre la predicción de estructuras y defectos en dispositivos semiconductores basados en nitruro.
- La comprensión de los efectos de transferencia de carga y coordinación es crucial para el diseño de materiales avanzados de nitruro.
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