Asymmetric electronic band alignment and potentially enhanced thermoelectric properties in phase-separated Mg2X (X = Si,Ge,Sn) alloys

The Mg2X (X = Si, Ge, Sn) based alloy is an eco-friendly thermoelectric material for mid-temperature applications. The Mg2Si1−xSnx and Mg2Ge1−xSnx alloys can be phase-separated into Si(Ge)- and Sn-rich phases during material synthesis, leading to a nanocomposite with locally varying electronic band structures. First-principles calculations reveal that the valence band offset is eight-times larger than the conduction band offset at the interface between Si- and Sn-rich phases for x = 0.6, showing type I and asymmetric band alignment (0.092 vs 0.013 eV). Using the Boltzmann transport theory and thermionic emission calculations, we show that the large valence band energy discontinuity could allow for energy filtering effects to take place that can potentially increase the power factor substantially in the p-type material system if designed appropriately.

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Publication Details

Journal
Journal of Applied Physics
Published
2025-08-12
DOI
https://doi.org/10.1063/5.0285042
Citations
1
Primary Topic
Advanced Thermoelectric Materials and Devices
Type
article
Field-Weighted Citation Impact
0.52

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article

Asymmetric electronic band alignment and potentially enhanced thermoelectric properties in phase-separated Mg2X (X = Si,Ge,Sn) alloys

Samuel Foster, Sungjin Park, Eun‐Ae Choi, Paweł Ziółkowski et al.
1 citations
Journal of Applied Physics
Advanced Thermoelectric Materials and Devices
0.52
article

Asymmetric electronic band alignment and potentially enhanced thermoelectric properties in phase-separated Mg2X (X = Si,Ge,Sn) alloys

Samuel Foster, Sungjin Park, Eun‐Ae Choi, Paweł Ziółkowski, Seung Zeon Han, SuDong Park, Neophytos Neophytou, Eckhard Müller, Byungki Ryu, Johannes de Boor, Jaywan Chung
article en
1 citations

Abstract

The Mg2X (X = Si, Ge, Sn) based alloy is an eco-friendly thermoelectric material for mid-temperature applications. The Mg2Si1−xSnx and Mg2Ge1−xSnx alloys can be phase-separated into Si(Ge)- and Sn-rich phases during material synthesis, leading to a nanocomposite with locally varying electronic band structures. First-principles calculations reveal that the valence band offset is eight-times larger than the conduction band offset at the interface between Si- and Sn-rich phases for x = 0.6, showing type I and asymmetric band alignment (0.092 vs 0.013 eV). Using the Boltzmann transport theory and thermionic emission calculations, we show that the large valence band energy discontinuity could allow for energy filtering effects to take place that can potentially increase the power factor substantially in the p-type material system if designed appropriately.

Journal of Applied PhysicsVol. 138(6)
Korea Electrotechnology Research Institute (KR), Justus-Liebig-Universität Gießen (DE), Deutsches Zentrum für Luft- und Raumfahrt e. V. (DLR) (DE), University of Warwick (GB), Korea Institute of Materials Science (KR), University of Duisburg-Essen (DE)
Deutsche Forschungsgemeinschaft, Korea Electrotechnology Research Institute, National Research Foundation of Korea, Korea Institute of Energy Technology Evaluation and Planning, HORIZON EUROPE European Research Council
Openalex Percentile: Top 34%
Advanced Thermoelectric Materials and Devices
0.52
DOIOpen Access PDFOpenAlex
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