Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Synthesis, Crystal Structure and Thermoelectric Properties of the Type-I Clathrate Sn38Sb8I8
Δημιουργός/Συγγραφέας:	Moutzouris, Nikolaos Mangelis, Panagiotis Kelaidis, Nikolaos Tagiara, Nagia S. [EL] Κλώντζας, Εμμανουήλ[EN] Klontzas, Emmanuel Koutselas, Ioannis Oikonomopoulos, Panagiotis Sfetsas, Themistoklis Kyratsi, Theodora [EL] Καλτζόγλου, Ανδρέας[EN] Kaltzoglou, Andreas
Ημερομηνία:	2025-11-16
Γλώσσα:	Αγγλικά
ISSN:	2079-4991
DOI:	10.3390/nano15221727
Άλλο:	41295634
Περίληψη:	Semiconducting clathrates are a distinct class of inclusion compounds with considerable interest for thermoelectric applications. We report here the synthesis, crystal structure and thermoelectric properties of Sn38Sb8I8. The compound was synthesized via planetary ball milling of the corresponding elements for 6 h and then sintering of amorphous mixture at 620 K for 3 days. The crystal structure of the polycrystalline product was determined via X-ray powder diffraction and Rietveld refinement as a type-I clathrate (a = 12.0390(2), space group Pm-3n, No. 223) with mixed-occupied Sn/Sb framework sites and fully occupied I guest sites. Further analysis on the chemical composition, nanomorphology and vibrational modes of the material was carried out via Induced-Coupled-Plasma-Mass Spectrometry, SEM/EDX microscopy and Raman spectroscopy, respectively. Thermoelectric measurements were performed on hot-pressed samples with ca. 98% of the crystallographic density. The clathrate compound behaves as an n-type semiconductor with a band gap of 0.737 eV and exhibits a maximum ZT of 0.0016 at 473 K. Theoretical calculations on the formation enthalpy, electron density of states and transport properties provide insights into the experimentally observed physical behavior.
Τίτλος πηγής δημοσίευσης:	Nanomaterials (Basel, Switzerland)
Τόμος/Κεφάλαιο:	15
Τεύχος:	22
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Ανόργανη χημεία[EN] Inorganic chemistry
Λέξεις-Κλειδιά:	Raman spectroscopy Zintl–Klemm concept host–guest interactions thermoelectric properties
Χρηματοδότης:	Hellenic Foundation for Research and Innovation (H.F.R.I.) European Union–NextGenerationEU
Χρηματοδοτικό πρόγραμμα:	National Recovery and Resilience Plan “Greece 2.0”
Αναγνωριστικό χρηματοδοτικού προγράμματος:	14730
Κάτοχος πνευματικών δικαιωμάτων:	© 2025 by the authors. Licensee MDPI, Basel, Switzerland.
Όροι και προϋποθέσεις δικαιωμάτων:	This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/ licenses/by/4.0/).
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://doi.org/10.3390/nano15221727
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο