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Journal ArticleDOI

Achieving high-performance p-type SmMg2Bi2 thermoelectric materials through band engineering and alloying effects

TLDR
In this paper, the authors investigated the thermoelectric performance of p-type SmMg2Bi2, a new member of this 1-2-2 Zintl family.
Abstract
Thermoelectric Zintl phases have attracted increasing attention in the past few decades, with good thermoelectric performance observed in many different families. Due to their intrinsic low lattice thermal conductivity, p-type CaAl2Si2 (1-2-2)-type Zintl phases, which also exhibit relatively higher electrical transport performance, have been demonstrated to be promising thermoelectric materials for mid- to high-temperature applications. Here we investigate the thermoelectric performance of p-type SmMg2Bi2, a new member of this 1-2-2 Zintl family. Band structure calculations reveal that the calculated band gap of SmMg2Bi2 is smaller in comparison to that of other Bi-based Zintl phases, which inevitably contributes to the bipolar effect clearly observed at higher temperature. Further successful substitution of Eu and Yb is effective in suppressing the bipolar effect and ensures achievement of superior electronic performance, resulting in a peak figure of merit (ZT) of ∼0.9 at 773 K. The current work has successfully expanded the family of Bi-based p-type 1-2-2 Zintls, and could play an essential role in stimulating further investigation of other Zintl compounds.

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Journal Article

Enhanced Thermoelectric Figure-of-Merit in p-type Nanostructured Bismuth Antimony Tellurium Alloys Made from Elemental Chunks

TL;DR: It is demonstrated that high ZT values can be achieved in nanostructured bulk materials with ball milling elemental chunks, suggesting that the approach can be applied to other materials that are hard to be made into ingot, in addition to its advantage of lower manufacturing cost.
Journal ArticleDOI

Na-doping enables both dislocations and holes in EuMg2Sb2 for thermoelectric enhancements

TL;DR: In this article, the authors focus on p-type EuMg2Sb2 thermoelectrics and show that Na-doping at the Eu site is particularly effective for creating dense in-grain dislocations, which results in a remarkable reduction in lattice thermal conductivity to ∼0.5 W m−1 K−1.
Journal ArticleDOI

Symmetry‐Guaranteed High Carrier Mobility in Quasi‐2D Thermoelectric Semiconductors

TL;DR: In this article , a route is proposed based on the crystal symmetry arguments to facilitate the charge transport of quasi-2D semiconductors, in which the horizontal mirror symmetry is found to vanish the electron-phonon coupling strength mediated by phonons with purely out-of-plane vibrational vectors.
Journal ArticleDOI

Zintl chemistry: Current status and future perspectives

TL;DR: In this article, the authors systematically introduce the preparation approaches of Zintl phases and Zintls anions to understand the originations of their attractive structures, and summarize their devotions utilized as precursors for preparing functional materials.
Book ChapterDOI

Structural diversity of the Zintl pnictides with rare-earth metals

TL;DR: A comprehensive overview of the crystal chemistry and some properties of the Zintl pnictides containing rare-earth metals, recounting many structures of binary, ternary and multinary compounds is given in this article.
References
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Journal ArticleDOI

Generalized Gradient Approximation Made Simple

TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.

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Journal ArticleDOI

Projector augmented-wave method

TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI

From ultrasoft pseudopotentials to the projector augmented-wave method

TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI

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TL;DR: A new era of complex thermoelectric materials is approaching because of modern synthesis and characterization techniques, particularly for nanoscale materials, and the strategies used to improve the thermopower and reduce the thermal conductivity are reviewed.
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