Prediction of thermoelectric performance for layered IV-V-VI semiconductors by high-throughput ab initio calculations and machine learning

Prediction of thermoelectric performance for layered IV-V-VI semiconductors by high-throughput ab initio calculations and machine learning

Abstract Layered IV-V-VI semiconductors have immense potential for thermoelectric (TE) applications due to their intrinsically ultralow lattice thermal conductivity. However, it is extremely difficult to assess their TE performance via experimental trial-and-error methods. Here, we present a machine...

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Bibliographic Details
Main Authors: Yu Gan, Guanjie Wang, Jian Zhou, Zhimei Sun
Format: Article
Language:English
Published: Nature Portfolio 2021-10-01
Series:npj Computational Materials
Online Access:https://doi.org/10.1038/s41524-021-00645-y

Internet

https://doi.org/10.1038/s41524-021-00645-y

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