Designing high-Performance layered thermoelectric materials through orbital engineering

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Designing high-Performance layered thermoelectric materials through orbital engineering. / Zhang, Jiawei; Song, Lirong; Madsen, Georg K. H.; Færch Fischer, Karl Frederik; Zhang, Wenqing; Shi, Xun; Iversen, Bo Brummerstedt.

I: Nature Communications, Bind 7, 10892, 2016.

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avisTidsskriftartikelForskningpeer review

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@article{dd3fa3e8ff444f13bc2c7262fa9a55ad,
title = "Designing high-Performance layered thermoelectric materials through orbital engineering",
abstract = "Thermoelectric technology, which possesses potential application in recycling industrial waste heat as energy, calls for novel high-performance materials. The systematic exploration of novel thermoelectric materials with excellent electronic transport properties is severely hindered by limited insight into the underlying bonding orbitals of atomic structures. Here we propose a simple yet successful strategy to discover and design high-performance layered thermoelectric materials through minimizing the crystal field splitting energy of orbitals to realize high orbital degeneracy. The approach naturally leads to design maps for optimizing the thermoelectric power factor through forming solid solutions and biaxial strain. Using this approach, we predict a series of potential thermoelectric candidates from layered CaAl2Si2-type Zintl compounds. Several of them contain nontoxic, low-cost and earth-abundant elements. Moreover, the approach can be extended to several other non-cubic materials, thereby substantially accelerating the screening and design of new thermoelectric materials.",
author = "Jiawei Zhang and Lirong Song and Madsen, {Georg K. H.} and {F{\ae}rch Fischer}, {Karl Frederik} and Wenqing Zhang and Xun Shi and Iversen, {Bo Brummerstedt}",
year = "2016",
doi = "10.1038/ncomms10892",
language = "English",
volume = "7",
journal = "Nature Communications",
issn = "2041-1723",
publisher = "Nature Publishing Group",

}

RIS

TY - JOUR

T1 - Designing high-Performance layered thermoelectric materials through orbital engineering

AU - Zhang, Jiawei

AU - Song, Lirong

AU - Madsen, Georg K. H.

AU - Færch Fischer, Karl Frederik

AU - Zhang, Wenqing

AU - Shi, Xun

AU - Iversen, Bo Brummerstedt

PY - 2016

Y1 - 2016

N2 - Thermoelectric technology, which possesses potential application in recycling industrial waste heat as energy, calls for novel high-performance materials. The systematic exploration of novel thermoelectric materials with excellent electronic transport properties is severely hindered by limited insight into the underlying bonding orbitals of atomic structures. Here we propose a simple yet successful strategy to discover and design high-performance layered thermoelectric materials through minimizing the crystal field splitting energy of orbitals to realize high orbital degeneracy. The approach naturally leads to design maps for optimizing the thermoelectric power factor through forming solid solutions and biaxial strain. Using this approach, we predict a series of potential thermoelectric candidates from layered CaAl2Si2-type Zintl compounds. Several of them contain nontoxic, low-cost and earth-abundant elements. Moreover, the approach can be extended to several other non-cubic materials, thereby substantially accelerating the screening and design of new thermoelectric materials.

AB - Thermoelectric technology, which possesses potential application in recycling industrial waste heat as energy, calls for novel high-performance materials. The systematic exploration of novel thermoelectric materials with excellent electronic transport properties is severely hindered by limited insight into the underlying bonding orbitals of atomic structures. Here we propose a simple yet successful strategy to discover and design high-performance layered thermoelectric materials through minimizing the crystal field splitting energy of orbitals to realize high orbital degeneracy. The approach naturally leads to design maps for optimizing the thermoelectric power factor through forming solid solutions and biaxial strain. Using this approach, we predict a series of potential thermoelectric candidates from layered CaAl2Si2-type Zintl compounds. Several of them contain nontoxic, low-cost and earth-abundant elements. Moreover, the approach can be extended to several other non-cubic materials, thereby substantially accelerating the screening and design of new thermoelectric materials.

U2 - 10.1038/ncomms10892

DO - 10.1038/ncomms10892

M3 - Journal article

C2 - 26948043

VL - 7

JO - Nature Communications

JF - Nature Communications

SN - 2041-1723

M1 - 10892

ER -