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¿Qué limita la movilidad intrínseca de los electrones y los agujeros en los dicalcogénidos metálicos bidimensionales?
1Texas Materials Institute and Department of Mechanical Engineering , The University of Texas at Austin , Austin , Texas 78712 , United States.
Journal of the American Chemical Society
|September 25, 2018
Resumen
La movilidad intrínseca del portador en los dicalcogenuros metálicos bidimensionales (2D) (MX2) está limitada por la dispersión de fonones, no por la masa efectiva. La carga efectiva nacida puede predecir candidatos a semiconductores 2D de alta movilidad.
Área de la Ciencia:
- Ciencias de los materiales
- Física de la materia condensada
- Física de los semiconductores
Sus antecedentes:
- Los dicalcogenuros metálicos bidimensionales (2D) (MX2) son semiconductores 2D prometedores con diversas aplicaciones.
- La baja movilidad de electrones/agujeros en MX2 dificulta su avance tecnológico.
- Comprender las limitaciones de movilidad es crucial para descubrir materiales semiconductores 2D superiores.
Objetivo del estudio:
- Investigar las limitaciones intrínsecas de movilidad del portador en una amplia gama de materiales 2D MX2.
- Identificar los factores clave que rigen la movilidad de los transportistas y cuestionar las teorías existentes.
- Desarrollar un descriptor práctico para la selección de candidatos a semiconductores 2D de alta movilidad.
Principales métodos:
- Se empleó la teoría de la perturbación funcional de la densidad (DFPT).
- Se utilizó la interpolación Wannier de la matriz electrón-fonón.
- Se realizó un estudio exhaustivo de varios materiales MX2.
Principales resultados:
- La movilidad intrínseca del portador está limitada por la dispersión longitudinal de fonones ópticos (LO) en la mayoría de MX2, y la dispersión longitudinal de fonones acústicos (LA) en MoS2 y WS2.
- La movilidad no se correlaciona con la masa efectiva ni sigue las predicciones de la teoría del potencial de deformación.
- La fuerza de dispersión de LO se correlaciona con la carga efectiva de Born, lo que indica el papel de la polarización.
Conclusiones:
- La carga efectiva nacida sirve como un descriptor confiable para el cribado de semiconductores 2D MX2 de alta movilidad.
- Esta investigación aclara los factores fundamentales que controlan la movilidad del portador en semiconductores 2D.
- Los hallazgos allanan el camino para el diseño y desarrollo racional de materiales 2D avanzados.
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