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Optoelectrónica y estructura vibracional del ErN defectuoso por vacantes de nitrógeno

Martin Markwitz¹, William F Holmes-Hewett¹

¹Robinson Research Institute, Victoria University of Wellington, 69 Gracefield Road, Petone, Wellington, 5046, NEW ZEALAND.

Journal of physics. Condensed matter : an Institute of Physics journal

|January 15, 2026

Resumen

Se estudiaron las propiedades electrónicas, ópticas y vibracionales del Nitruro de Erbio (ErN) estequiométrico y dopado con vacantes de nitrógeno. Limitar las vacantes de nitrógeno es crucial para la transparencia del ErN en aplicaciones infrarrojas de telecomunicaciones.

Área de la Ciencia:

Física de la materia condensada
Ciencia de materiales
Ciencia computacional de materiales

Sus antecedentes:

Los semiconductores de nitruro de lantánido (LnN) poseen propiedades electrónicas únicas.
Comprender estas propiedades es clave para aplicaciones electrónicas y optoelectrónicas avanzadas.

Objetivo del estudio:

Investigar las propiedades electrónicas, ópticas y vibracionales del Nitruro de Erbio (ErN) estequiométrico y dopado con vacantes de nitrógeno.
Explorar el impacto de las vacantes de nitrógeno en la idoneidad del ErN para dispositivos optoelectrónicos.

Principales métodos:

Se utilizó la teoría de funcionales de la densidad (DFT) con correcciones del parámetro de Hubbard determinadas empíricamente.
Se calcularon las estructuras de banda, las propiedades ópticas y las propiedades vibracionales del ErN.

Principales resultados:

El ErN puede ser dopado con electrones, de manera similar a otros materiales LnN.
Las vacantes de nitrógeno afectan significativamente las características ópticas y vibracionales del ErN.
Limitar las vacantes de nitrógeno es esencial para mantener la transparencia a 0.81 eV.

Conclusiones:

El ErN exhibe propiedades electrónicas sintonizables a través del dopaje.
La presencia de vacantes de nitrógeno impacta la transparencia óptica del ErN, particularmente a 0.81 eV.
El control de las vacantes de nitrógeno es fundamental para las aplicaciones de ErN en la optoelectrónica infrarroja de telecomunicaciones.

Palabras clave:

teoría de funcionales de la densidad ferromagneto Hubbard U lantánido nitruro semiconductor

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