Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	The Effect of A-Cation and X-Anion Substitutions on the Electronic and Structural Properties of A2ZrX6 'Defect' Perovskite Materials: A Theoretical Density Functional Theory Study
Δημιουργός/Συγγραφέας:	Kolokytha, Christina [EL] Λαθιωτάκης, Νεκτάριος N.[EN] Lathiotakis, Nektarios N. [EL] Καλτζόγλου, Ανδρέας[EN] Kaltzoglou, Andreas [EL] Πετσαλάκης, Ιωάννης Δ.[EN] Petsalakis, Ioannis D. [EL] Τζέλη, Δήμητρα[EN] Tzeli, Demeter
Ημερομηνία:	2025-02-06
Γλώσσα:	Αγγλικά
ISSN:	1996-1944
DOI:	10.3390/ma18030726
Άλλο:	39942391
Περίληψη:	In the present work, nine 'defect' perovskites with the chemical formula A2ZrX6 have been studied, where the A-site cations are a methylammonium cation, formamidinium cation, and trimethyl-sulfonium cation and the X-site anions are halogen, X = Cl, Br, and I. We employ periodic DFT calculations using GGA-PBE, MBJ, HSEsol, and HSE06 functionals. All studied compounds exhibit a wide-bandgap energy that ranges from 5.22 eV to 2.11 eV, while for some cases, geometry optimization led to significant structural modification. It was found that the increase in the halogen size resulted in a decrease in the bandgap energy. The choice of the organic A-site cation affects the bandgap as well, which is minimal for the methylammonium cation. Such semiconductors with organic cations may be utilized in optoelectronic devices, given the substantial benefit of solution processability and thin film formation compared to purely inorganic analogs, such as Cs2ZrX6.
Τίτλος πηγής δημοσίευσης:	Materials (Basel, Switzerland)
Τόμος/Κεφάλαιο:	18
Τεύχος:	3
Θεματική Κατηγορία:	[EL] Εφαρμοσμένη οπτική. Φωτονική[EN] Applied optics. Photonics
Λέξεις-Κλειδιά:	hybrid DFT calculations hybrid organic-inorganic materials optoelectronic properties
EU Grant:	3GPV-4INDUSTRY
EU Grant identifier:	TAEDR-0537347
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/ma18030726
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο