English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Over the past two decades, we have witnessed a strong interest in developing Mg3Sb2 and related CaAl2Si2-type materials for low- and intermediate-temperature thermoelectric applications. In this review, we discuss how computations coupled with experiments provide insights for understanding chemical bonding, electronic transport, point defects, thermal transport, and transport anisotropy in these materials. Based on the underlying insights, we examine design strategies to guide the further optimization and development of thermoelectric Mg3Sb2-based materials and their analogs. We begin with a general introduction of the Zintl concept for understanding bonding and properties and then reveal the breakdown of this concept in AMg2X2 with a nearly isotropic three-dimensional chemical bonding network. For electronic transport, we start from a simple yet powerful atomic orbital scheme of tuning orbital degeneracy for optimizing p-type electrical properties, then discuss the complex Fermi surface aided by high valley degeneracy, carrier pocket anisotropy, and light conductivity effective mass responsible for the exceptional n-type transport properties, and finally address the defect-controlled carrier density in relation to the electronegativity and bonding character. Regarding thermal transport, we discuss the insight into the origin of the intrinsically low lattice thermal conductivity in Mg3Sb2. Furthermore, the anisotropies in electronic and thermal transport properties are discussed in relation to crystal orbitals and chemical bonding. Finally, some specific challenges and perspectives on how to make further developments are presented.

Insights into the design of thermoelectric Mg3Sb2 and its analogs by combining theory and experiment