Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Multi-pressure structural analysis and multi-temperature electron-transport properties of the type-I clathrate Cs8Sn44
Δημιουργός/Συγγραφέας:	[EL] Κελαϊδής, Νικόλαος[EN] Kelaidis, Nikolaos Mangelis, Panagiotis Moutzouris, Nikolaos Koutselas, Ioannis Tagiara, Nagia S. Hadjipanteli, Savvas [EL] Κλώντζας, Εμμανουήλ[EN] Klontzas, Emmanuel Daisenberger, Dominik Oikonomopoulos, Panagiotis Kyratsi, Theodora [EL] Καλτζόγλου, Ανδρέας[EN] Kaltzoglou, Andreas
Ημερομηνία:	2026
Γλώσσα:	Αγγλικά
ISSN:	00223697
DOI:	10.1016/j.jpcs.2026.114081
Περίληψη:	Semiconducting clathrates is a class of inclusion compounds with potential application in the field of thermoelectricity. It is known that the type-I clathrate Cs8Sn44□2 crystallizes at room temperature in the cubic space group Ia-3d (No. 230) with high ordering of the two Sn vacancies (□) in the host framework whereas above 363 K it converts to the disordered modification (space group Pm-3n, No. 223) with lower ordering of the vacancies. In the current study, high-pressure X-ray synchrotron diffraction experiments show that this clathrate structure converts upon compression to the disordered modification and also exhibits a bulk modulus of 55.4 GPa. Differential scanning calorimetry determines that the reversibility of the order-disorder phase transition depends largely on the heating-cooling rate. The hot-pressed Cs8Sn44 pellet behaves as an n-type semiconductor with a band gap of 0.33 eV and a maximum power factor of 3.56 μW cm−1 K−2 at 473 K, whereas at higher temperatures it degrades irreversibly into β-Sn, as also confirmed by Raman spectroscopy. First-principles calculations based on density functional theory were combined with Boltzmann transport theory to investigate the bulk modulus and the electron-transport properties of Cs8Sn44 using the constant relaxation time approximation. The computational results show that the electronic properties depend largely on the doping concentrations. Graphical abstract
Τίτλος πηγής δημοσίευσης:	Journal of Physics and Chemistry of Solids
Τόμος/Κεφάλαιο:	219
Θεματική Κατηγορία:	[EL] Κρυσταλλογραφία[EN] Crystallography [EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	Zintl phases Semiconducting clathrates Defect ordering Thermoelectric efficiency Raman spectroscopy
Χρηματοδότης:	European Union – NextGenerationEU National Infrastructures for Research and Technology S.A. (GRNET S.A.) Diamond Light Source
Αναγνωριστικό χρηματοδοτικού προγράμματος:	14730 pr017021 CY37935
Κάτοχος πνευματικών δικαιωμάτων:	© 2026 Elsevier Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://doi.org/10.1016/j.jpcs.2026.114081
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο