Interplay between metavalent bonds and dopant orbitals enables the design of SnTe thermoelectrics

Guodong Tang (), Yuqi Liu, Xiaoyu Yang, Yongsheng Zhang, Pengfei Nan, Pan Ying, Yaru Gong, Xuemei Zhang (), Binghui Ge, Nan Lin, Xuefei Miao, Kun Song, Carl-Friedrich Schön, Matteo Cagnoni, Dasol Kim, Yuan Yu () and Matthias Wuttig ()
Additional contact information
Guodong Tang: Nanjing University of Science and Technology
Yuqi Liu: Nanjing University of Science and Technology
Xiaoyu Yang: Anhui University
Yongsheng Zhang: Qufu Normal University
Pengfei Nan: Anhui University
Pan Ying: Nanjing University of Science and Technology
Yaru Gong: Nanjing University of Science and Technology
Xuemei Zhang: Ningxia Normal University
Binghui Ge: Anhui University
Nan Lin: RWTH Aachen University
Xuefei Miao: Nanjing University of Science and Technology
Kun Song: 30 Puzhu South Road
Carl-Friedrich Schön: RWTH Aachen University
Matteo Cagnoni: Corso Duca degli Abruzzi 24
Dasol Kim: RWTH Aachen University
Yuan Yu: RWTH Aachen University
Matthias Wuttig: RWTH Aachen University

Nature Communications, 2024, vol. 15, issue 1, 1-13

Abstract: Abstract Engineering the electronic band structures upon doping is crucial to improve the thermoelectric performance of materials. Understanding how dopants influence the electronic states near the Fermi level is thus a prerequisite to precisely tune band structures. Here, we demonstrate that the Sn-s states in SnTe contribute to the density of states at the top of the valence band. This is a consequence of the half-filled p-p σ-bond (metavalent bonding) and its resulting symmetry of the orbital phases at the valence band maximum (L point of the Brillouin zone). This insight provides a recipe for identifying superior dopants. The overlap between the dopant s- and the Te p-state is maximized, if the spatial overlap of both orbitals is maximized and their energetic difference is minimized. This simple design rule has enabled us to screen out Al as a very efficient dopant to enhance the local density of states for SnTe. In conjunction with doping Sb to tune the carrier concentration and alloying with AgBiTe2 to promote band convergence, as well as introducing dislocations to impede phonon propagation, a record-high average ZT of 1.15 between 300 and 873 K and a large ZT of 0.36 at 300 K is achieved in Sn0.8Al0.08Sb0.15Te-4%AgBiTe2.

Date: 2024
References: View references in EconPapers View complete reference list from CitEc
Citations:

Downloads: (external link)
https://www.nature.com/articles/s41467-024-53599-2 Abstract (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:15:y:2024:i:1:d:10.1038_s41467-024-53599-2

Ordering information: This journal article can be ordered from
https://www.nature.com/ncomms/

DOI: 10.1038/s41467-024-53599-2

Access Statistics for this article

Nature Communications is currently edited by Nathalie Le Bot, Enda Bergin and Fiona Gillespie

More articles in Nature Communications from Nature
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().