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Beyond metals: theoretical discovery of semiconducting MAX phases and their potential application in thermoelectrics

Mohammad KhazaeiSchool of Nano Science, Institute for Research in Fundamental Sciences (IPM), Tehran 19395-5531, IranIraj MalekiDepartment of Physics, University of Tehran, North Kargar Ave., Tehran 14395-547, IranNamitha Anna KoshiIndo-Korea Science and Technology Center (IKST), Jakkur, Bengaluru 560064, IndiaAhmad RanjbarDynamics of Condensed Matter and Center for Sustainable Systems Design, Theoretical Chemistry, University of Paderborn, Warburger Str. 100, D-33098 Paderborn, GermanyNanxi MiaoState Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, Shaanxi 710072, People's Republic of ChinaJunjie WangState Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, Shaanxi 710072, People's Republic of ChinaRasoul KhaledialidustiDepartment of Mechanical and Industrial Engineering, Norwegian University of Science and Technology (NTNU), Trondheim 7491, NorwayThomas D. KühneDynamics of Condensed Matter and Center for Sustainable Systems Design, Theoretical Chemistry, University of Paderborn, Warburger Str. 100, D-33098 Paderborn, GermanySeung‐Cheol LeeKorea Institute of Science and Technology (KIST), Seoul 136-791, South KoreaSatadeep BhattacharjeeKorea Institute of Science and Technology (KIST), Seoul 136-791, South KoreaHamid HosanoGraduate School of Science and Technology, Kumamoto University, Kumamoto 860-8555, JapanS. Mehdi Vaez AllaeiNew Uzbekistan University, Movarounnahr Street 1, Tashkent 100000, UzbekistanKeivan EsfarjaniDepartment of Materials Science and Engineering and Department of Physics, University of Virginia, Charlottesville, VA 22904, USAKaoru OhnoDepartment of Physics, Graduate School of Engineering Science, Yokohama National University, Yokohama 240-8501, Japan

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coefficients for the aforementioned systems fall within the range of 0.5 to 2.5 at temperatures spanning from 300 to 700 K, indicating their suitability for high-temperature thermoelectric applications.

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