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Demonstrating the Simplicity and In Situ Temperature Monitoring of the Mechanochemical Synthesis of Metal Chalcogenides Suitable for Thermoelectrics
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Descubrimiento de calogenuros termoeléctricos de alto rendimiento a través del cribado confiable de materiales de
Lili Xi1, Shanshan Pan2, Xin Li1
1Materials Genome Institute , Shanghai University , 99 Shangda Road , Shanghai 200444 , China.
Journal of the American Chemical Society
|August 9, 2018
Resumen
El cribado de alto rendimiento identificó materiales termoeléctricos prometedores. Los calogenuros similares al diamante, en particular el CdIn2Te4, muestran potencial para una conversión de energía eficiente con valores de ZT superiores a 1,0.
Área de la Ciencia:
- Ciencias de los materiales
- Física del estado sólido
- Diseño de materiales computacionales
Sus antecedentes:
- El diseño de materiales de alto rendimiento (HTP) acelera el descubrimiento de nuevos materiales funcionales.
- Los materiales termoeléctricos son cruciales para las aplicaciones de conversión de energía.
- Los calogenuros similares al diamante representan una clase prometedora de materiales.
Objetivo del estudio:
- Para llevar a cabo un cribado HTP de calogenuros termoeléctricos con estructuras similares al diamante.
- Evaluar y mejorar la precisión de los cálculos de transporte eléctrico HTP.
- Identificar nuevos materiales termoeléctricos con altos factores de potencia y valores de ZT.
Principales métodos:
- Utilizó la Plataforma de Informática de Materiales (MIP) para el diseño de materiales HTP.
- Se empleó un método eficiente para calcular el tiempo de relajación para mejorar las predicciones de transporte eléctrico.
- Investigaron los calogenuros similares al diamante con una proporción atómica de 1: 2: 4.
Principales resultados:
- Compuestos identificados con factores de potencia superiores a 10 μW/cm·K2.
- Descubrió una serie de calogenuros 1:2:4 que exhiben propiedades de transporte eléctrico superiores.
- CdIn2Te4 validado experimentalmente y sus variaciones, alcanzando un pico ZT > 1,0.
- Reveló redes conductivas generales y relaciones similares de Pisarenko dentro de la misma subtela aniónica.
- Se ha demostrado que la función de distribución del transporte es un indicador fiable de los factores de potencia.
Conclusiones:
- El cribado HTP es eficaz para identificar materiales termoeléctricos de alto rendimiento.
- Los calogenuros similares al diamante, especialmente el CdIn2Te4, son muy prometedores para las aplicaciones termoeléctricas.
- Los métodos desarrollados y las tendencias de materiales identificadas avanzan en el campo de la informática de materiales.
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