Isoelectronic alloying in Zintl phases mediated the avoided crossing and phonon softening

Isoelectronic alloying in Zintl phases mediated the avoided crossing and phonon softening | Authorea try { document.documentElement.classList.add('js'); } catch (e) { } var _gaq = _gaq || []; _gaq.push(['_setAccount', 'G-8VDV14Y67G']); _gaq.push(['_trackPageview']); (function() { var ga = document.createElement('script'); ga.type = 'text/javascript'; ga.async = true; ga.src = ('https:' == document.location.protocol ? 'https://ssl' : 'http://www') + '.google-analytics.com/ga.js'; var s = document.getElementsByTagName('script')[0]; s.parentNode.insertBefore(ga, s); })(); Skip to main content Preprints Collections Wiley Open Research IET Open Research Ecological Society of Japan All Collections About About Authorea FAQs Contact Us Quick Search anywhere Search for preprint articles, keywords, etc. Search Search ADVANCED SEARCH SCROLL Energy & Environmental Materials This is a preprint and has not been peer reviewed. Data may be preliminary. 2 July 2025 V1 Latest version Share on Isoelectronic alloying in Zintl phases mediated the avoided crossing and phonon softening Authors : Weihong Gao 0000-0003-3656-4206 [email protected] , Zesong Wang , Xiang Wei , Rang Guo , Shun Han , Yudong Fu , and Zihang Liu Authors Info & Affiliations https://doi.org/10.22541/au.175148135.56885133/v1 279 views 259 downloads Contents Abstract Supplementary Material Information & Authors Metrics & Citations View Options References Figures Tables Media Share Abstract Phonon engineering, as a commonly used strategy to achieve high thermoelectric performance, typically requires heavy doping to achieve the largely suppressed thermal conductivity. In this work of the Hf-doped Zr3Ni3Sb4 Zintl, we discovered two unconventional mechanisms, namely avoided crossing and phonon softening, which enable a significant reduction in lattice thermal conductivity with only a small amount of Hf doping. DFT calculations reveal that the significant phonon-rattler scattering induced by the heavy element Hf doping is the physical origin of the occurrence of avoided crossing and phonon softening, which effectively suppress the group velocity at certain frequencies, shorten the phonon lifetime, and significantly increase phonon anharmonicity. Furthermore, Zr2.75Hf0.25Ni3Sb3.95Te0.05 alloy is experintally identified as the optimal composition. A small amount of Hf drastically lowers the lattice thermal conductivity and marginally decreases the electrical conductivity, leading to the increased average ZT value by 21%. These results highlight the application potential of Zr3Ni3Sb4-based alloys during the medium to high temperature range. Meanwhile, this study provides a new and unconventional phonon mechanism for isoelectronic alloying, which can be applicable to other thermal management aspects. Supplementary Material File (0manuscript - eem.docx) Download 25.35 MB Information & Authors Information Version history V1 Version 1 02 July 2025 Copyright This work is licensed under a Non Exclusive No Reuse License. Collection Energy & Environmental Materials Keywords avoided crossing phonon softening thermal conductivity thermoelectric materials zr3ni3sb4 Authors Affiliations Weihong Gao 0000-0003-3656-4206 [email protected] Harbin Engineering University View all articles by this author Zesong Wang Harbin Engineering University View all articles by this author Xiang Wei Shanghai Aerospace Equipments Manufacture Co., Ltd. View all articles by this author Rang Guo Haerbin Engineering University View all articles by this author Shun Han Research Institute of Special Steels, Central Iron and Steel Research Institute Company Limited Beijing View all articles by this author Yudong Fu Harbin Engineering University View all articles by this author Zihang Liu Harbin Institute of Technology View all articles by this author Metrics & Citations Metrics Article Usage 279 views 259 downloads .FvxKWukQNSOunydq8rnd { width: 100px; } Citations Download citation Weihong Gao, Zesong Wang, Xiang Wei, et al. Isoelectronic alloying in Zintl phases mediated the avoided crossing and phonon softening. Authorea . 02 July 2025. DOI: https://doi.org/10.22541/au.175148135.56885133/v1 If you have the appropriate software installed, you can download article citation data to the citation manager of your choice. Simply select your manager software from the list below and click Download. 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