Discovery, Design, and Device Integration of Advanced Thermoelectric Materials

Thermoelectric materials enable the direct conversion between heat and electricity and offer promising opportunities for waste-heat recovery, distributed power generation, and solid-state cooling. Despite decades of progress, the discovery and development of high-performance thermoelectric systems remain challenging because their efficiency depends on the complex and often competing relationships among crystal structure, electronic transport, phonon transport, defects, disorder, microstructure, and device-level constraints.Recent advances in solid-state chemistry, computational materials science, and advanced characterization are creating new opportunities to understand and exploit these relationships. Emerging thermoelectric materials increasingly extend beyond conventional composition optimization to include new crystal structures, compositionally complex compounds, low-dimensional systems, metastable phases, materials with strong anharmonicity, and systems exhibiting local structural disorder or intrinsically low lattice thermal conductivity. At the same time, first-principles calculations, high-throughput screening, machine learning, and data-driven approaches are accelerating the identification of promising compounds and enabling more systematic exploration of thermoelectric design spaces.A major opportunity lies in connecting these advances in materials discovery with a deeper understanding of structure–property relationships and with the requirements of practical devices. Atomic-scale structure, chemical bonding, defects, phase heterogeneity, interfaces, and microstructure can strongly influence carrier mobility, electronic band structure, phonon scattering, mechanical stability, and long-term performance. Advanced microscopy, spectroscopy, diffraction, and multiscale computational approaches therefore play an increasingly important role in linking fundamental structure to transport behavior. These questions are fundamentally rooted in condensed matter physics, particularly in how electronic structure, lattice dynamics, defects, disorder, and interfaces govern coupled charge and heat transport. A central focus is therefore on connecting these microscopic mechanisms with materials design and device performance.This Research Topic aims to bring together studies spanning the discovery, characterization, physical understanding, optimization, and device integration of next-generation thermoelectric materials. We particularly welcome contributions on new thermoelectric compounds and crystal structures; electronic and phonon transport; defects, disorder, anharmonicity, and phase complexity; compositionally complex and low-dimensional materials; computational and data-driven materials discovery; advanced structural characterization; microstructure engineering; synthesis and processing; interfaces and electrical contacts; thermal and mechanical stability; and thermoelectric device design for power generation and cooling.By connecting fundamental crystal and electronic structure with transport physics and practical device engineering, this Research Topic seeks to highlight emerging design principles that can accelerate the development of efficient, stable, and technologically relevant thermoelectric systems.We invite contributions on the following topics:Materials discovery & structure–property physics-Discovery, synthesis, and structure–property relationships in new thermoelectric compounds and crystal structures, including compositionally complex, high-entropy, and metastable phases-Defects, disorder, lattice distortion, and anharmonicity in thermoelectric materialsTransport physics-Electronic structures, band engineering, and carrier transport mechanisms-Phonon transport and mechanisms of intrinsically low lattice thermal conductivity-Nanostructured, low-dimensional, and hierarchical thermoelectric systemsComputation & characterization-Computational and data-driven prediction of thermoelectric properties, from first-principles to high-throughput and machine-learning screening-Advanced structural and spectroscopic characterization of thermoelectric materialsDevices & applications-Device integration, from thin-film and microscale devices to module design-Interfaces, contacts, and mechanical, chemical, and thermal stability, including reliability and degradation mechanisms-Thermoelectric energy harvesting, waste-heat recovery, and solid-state cooling applications Topic editors: Yukun Liu, Jinfeng Dong, Hongyao Xie Source: https://www.frontiersin.org/research-topics/86479/discovery-design-and-device-integration-of-advanced-thermoelectric-materials