Denken wie ein Chemiker: Thermoelektrika intuitiv

Zeier, Wolfgang G.; Zevalkink, Alex; Gibbs, Zachary M.; Hautier, Geoffroy; Kanatzidis, Mercouri G.; Snyder, G. Jeffrey

doi:10.1002/ange.201508381

Denken wie ein Chemiker: Thermoelektrika intuitiv

Journal Article · Mon Apr 25 00:00:00 EDT 2016 · Angewandte Chemie

DOI:https://doi.org/10.1002/ange.201508381· OSTI ID:1400759

Zeier, Wolfgang G. ^[1]; Zevalkink, Alex ^[2]; Gibbs, Zachary M. ^[3]; Hautier, Geoffroy ^[4]; Kanatzidis, Mercouri G. ^[5]; Snyder, G. Jeffrey ^[1]

Department of Materials Science and Engineering Northwestern University Evanston IL 60208 USA
Max-Planck-Institut für Chemische Physik fester Stoffe Nöthnitzer Straße 40 01187 Dresden Deutschland
Division of Chemistry and Chemical Engineering California Institute of Technology Pasadena CA 91125 USA
Institute of Condensed Matter and Nanosciences (IMCN) Université catholique de Louvain 1348 Louvain-la-Neuve Belgien
Department of Chemistry Northwestern University Evanston IL 60208 USA

Abstract

Effiziente thermoelektrische Materialien werden durch ein Zusammenspiel von stark voneinander abhängenden Transporteigenschaften erreicht. Um diese wissentlich zu beeinflussen, wird ein tieferes Verständnis der Chemie und Physik in Festkörpern benötigt. Auf der Grundlage von Molekülorbitaldiagrammen, der “Tight‐Binding”‐Methode und dem klassischem Verständnis von Bindungsstärken betrachten wir das gezielte Design thermoelektrischer Materialien. Hierbei werden Parameter wie Elektronegativität, Bandbreite, Orbitalüberlappung sowie Bindungsenergie und ‐länge herangezogen, um Trends der elektronischen Eigenschaften wie Größe und Temperaturabhängigkeit von Bandlücken, effektive Masse der Ladungsträger sowie Bandentartung und Bandkonvergenz zu erklären. Gitterwärmeleitfähigkeiten werden in Bezug auf die Kristallstruktur und Bindungsstärke behandelt, um den Einfluss von Bindungslängen zu verdeutlichen. Wir zeigen, wie Symmetrie und Stärke von Bindungen den Transport von Elektronen und Phononen beeinflussen und wie gezielte Strategien zu Veränderungen und zur Verbesserung thermoelektrischer Effizienz führen können.

View Accepted Manuscript (Publisher)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231; SC0001299; SC0014520

OSTI ID:: 1400759

Journal Information:: Angewandte Chemie, Journal Name: Angewandte Chemie Journal Issue: 24 Vol. 128; ISSN 0044-8249

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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