Εξειδίκευση τύπου :	Κεφάλαιο σε πρακτικά συνεδρίου
Τίτλος:	Graph theoretical analysis as an aid in the elucidation of structure-property relations of perovskite materials
Δημιουργός/Συγγραφέας:	Raptis, Vasilios [EL] Καλτζόγλου, Ανδρέας[EN] Kaltzoglou, Andreas
Ημερομηνία:	2024
Γλώσσα:	Αγγλικά
ISSN:	0094-243X
DOI:	10.1063/5.0193237
Περίληψη:	Halide perovskite materials are intensively studied with respect to their optoelectronic properties, in the quest for novel stable and reliable solar cell materials. Computational methods complement experimental data adequately but the associated computational costs and the extremely large number of potential materials, call for shortcuts that can narrow down our search, in the form of trustable structure-property correlations. Here, we employ graph theory to extract quantitative descriptors of the crystal structure, and correlate them with physical properties. In particular, we use atom-atom proximity to define adjacency relations and to map the structure of selected halide perovskite compounds to graphs preserving their topology. These graphs are processed according to the concept of equitable partition or, alternatively, on the basis of chemical composition, to derive the corresponding quotient graphs. We calculate the spectra of all these graphs and compute an appropriately defined compression ratio that compares the original graph with its equitable partition and quantifies the symmetry and regularity of the former. Important spectral information as the Perron-Frobenius and Fiedler eigenvalues, as well as the compression ratio, are compared with measured physical properties and interesting correlations come to the fore. These observations may pave the way to novel structure-property relation schemes allowing the prediction of properties and, ideally, identify the best materials for optoelectronic devices.
Όνομα εκδήλωσης:	International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2022)
Ημ/νία έναρξης εκδήλωσης :	2024-10-26
Ημ/νία λήξης εκδήλωσης :	2024-10-29
Τόπος εκδήλωσης:	virtual conference
Τίτλος πηγής δημοσίευσης:	AIP Conference Proceedings
Τόμος/Κεφάλαιο:	3030
Σειρά δημοσίευσης:	INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING ICCMSE 2022
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Φασματοσκοπία[EN] Spectroscopy
Λέξεις-Κλειδιά:	Optoelectronic devices Optoelectronic properties Perovskites Computational methods Graph theory
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://doi.org/10.1063/5.0193237
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο