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Adv."],"published-print":{"date-parts":[[2026,8,21]]},"abstract":"<jats:p>\n                    Thermal transport in crystalline solids generally occurs via particle-like phonon propagation. Here, we demonstrate the dominant unusual wave-like phonon transport and high thermoelectric figure-of-merit (zT) of \u223c1.42 at 673 K in crystalline TlCu\n                    <jats:sub>5<\/jats:sub>\n                    Se\n                    <jats:sub>3<\/jats:sub>\n                    due to the strong anharmonicity exerted by confined Cu dynamic disorder and Tl rattling. TlCu\n                    <jats:sub>5<\/jats:sub>\n                    Se\n                    <jats:sub>3<\/jats:sub>\n                    shows an intrinsic ultralow lattice thermal conductivity of (\u03ba\n                    <jats:sub>L<\/jats:sub>\n                    ) 0.3\u20130.2 W\u00a0m\n                    <jats:sup>\u22121<\/jats:sup>\n                    \u00a0K\n                    <jats:sup>\u22121<\/jats:sup>\n                    across the temperature range of 294\u2013673 K. Density functional theory calculations and ab-initio molecular dynamics simulations reveal that strong lattice anharmonicity arises due to confined dynamic disorder of the Cu sublattice. The complex knot-like structure with strong anharmonicity reduces phonon lifetime below the Wigner limit, leading to substantial inter-band phonon coupling and a dominant wave-like coherence. By further tuning cationic vacancies to optimize electrical transport, we achieve an enhanced zT of \u223c1.7 at 673 K in TlCu\n                    <jats:sub>5-x<\/jats:sub>\n                    Se\n                    <jats:sub>3<\/jats:sub>\n                    (x\u00a0=\u00a00.03\u20130.07), demonstrating that confined ion dynamics not only maintains ultralow \u03ba\n                    <jats:sub>L<\/jats:sub>\n                    but also enhances thermoelectric performance without compromising the stability.\n                  <\/jats:p>","DOI":"10.1126\/sciadv.aeh9096","type":"journal-article","created":{"date-parts":[[2026,8,21]],"date-time":"2026-08-21T17:58:41Z","timestamp":1787335121000},"update-policy":"https:\/\/doi.org\/10.34133\/aaas_crossmark","source":"Crossref","is-referenced-by-count":1,"title":["Strong anharmonicity driven wave-like thermal transport and high thermoelectric performance in TlCu\n                    <sub>5<\/sub>\n                    Se\n                    <sub>3<\/sub>"],"prefix":"10.1126","volume":"12","author":[{"ORCID":"https:\/\/orcid.org\/0009-0003-2864-1926","authenticated-orcid":true,"given":"Sayantoni","family":"Choudhury","sequence":"first","affiliation":[{"name":"New Chemistry Unit, International Centre for Materials Science and School of Advanced Materials, Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Jakkur P.O., Bangalore 560064, India."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3414-2643","authenticated-orcid":true,"given":"Animesh","family":"Bhui","sequence":"additional","affiliation":[{"name":"New Chemistry Unit, International Centre for Materials Science and School of Advanced Materials, Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Jakkur P.O., Bangalore 560064, India."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6869-4585","authenticated-orcid":true,"given":"Prasad V. D.","family":"Matukumilli","sequence":"additional","affiliation":[{"name":"Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Jakkur P.O., Bangalore 560064, India."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0004-7444-2589","authenticated-orcid":true,"given":"Memansa","family":"Thapa","sequence":"additional","affiliation":[{"name":"School of Physical Sciences, Indian Institute of Technology Mandi, Mandi, Himachal Pradesh 175005, India."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8926-0225","authenticated-orcid":true,"given":"Ajay","family":"Soni","sequence":"additional","affiliation":[{"name":"School of Physical Sciences, Indian Institute of Technology Mandi, Mandi, Himachal Pradesh 175005, India."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9378-155X","authenticated-orcid":true,"given":"Umesh 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