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Espejos de unión en perovskitas de halogenuros metálicos
Maarten G Goesten1, Roald Hoffmann1
1Department of Chemistry and Chemical Biology , Cornell University , 259 East Avenue , Ithaca , New York 14853-1301 , United States.
Journal of the American Chemical Society
|September 13, 2018
Resumen
Revelamos cómo las interacciones orbitales en las perovskitas de haluro metálico controlan la brecha de banda. Esta comprensión ofrece información sobre el ajuste de las propiedades de los materiales para aplicaciones avanzadas.
Área de la Ciencia:
- Ciencias de los materiales
- Física del estado sólido
- Química computacional
Sus antecedentes:
- Las perovskitas de halogenuros metálicos (ABX3) son materiales prometedores para aplicaciones optoelectrónicas.
- Comprender su estructura electrónica, particularmente la brecha de banda, es crucial para la optimización del dispositivo.
Objetivo del estudio:
- Para explorar el enlace químico y la brecha de banda en las perovskitas ABX3.
- Proporcionar un análisis de enlace basado en la simetría que vincule las propiedades químicas y físicas.
Principales métodos:
- Cálculos detallados de los primeros principios.
- Análisis cualitativo del enlace basado en la simetría.
- Cálculo de la estructura de la banda, incluidos los efectos relativistas escalares.
Principales resultados:
- Espejos de banda característicos identificados impulsados por las interacciones orbitales entre haluros metálicos.
- Se demostró que estos espejos controlan el máximo de la banda de valencia y el mínimo de la banda de conducción.
- Mostró la robustez de estas características a través de diferentes cationes y distorsiones de celosía.
- Predijo la influencia de las variaciones de catión y haluro en la brecha de banda.
Conclusiones:
- Las interacciones orbitales y los espejos de banda proporcionan una imagen química intuitiva de la formación de la brecha de banda.
- Este análisis permite una ingeniería racional de la brecha de banda en las perovskitas de halogenuros metálicos.
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