Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Optical response, lithiation and charge transfer in Sn-based 211 MAX phases with electron localization function
Δημιουργός/Συγγραφέας:	Habi, Abdul Kelaidis, Nikolaos Filippatos, Petros-Panagis Christopoulos, Stavros-Richard Chroneos, Alexander Naqib, Saleh Islam, Azharul K.M.Azharul
Ημερομηνία:	2022
Γλώσσα:	Αγγλικά
ISSN:	22387854
DOI:	10.1016/j.jmrt.2022.03.083
Περίληψη:	In this study, optical response, lithiation and charge transfer in existing M2SnC MAX phases with electron localization function (ELF) were investigated for the first time using the density functional theory (DFT). Calculations show that the non-zero value of ε1(0) is an indication of the large availability of free charge carriers in these metallic systems. High reflection of light at the low frequencies indicates the high conductivity and low absorption power of the studied materials. In the visible light region, the average reflectivity of M2SnC is more than 40%, making them potential coating materials for reducing solar heating with greater possibility for Nb2SnC. M2SnC phases are optically anisotropic. The static absorption coefficient represents the universal non-zero value for the hexagonal M2SnC phases. The Plasma frequency is found to be slightly larger for ⟨001⟩ polarization. Lithium (Li) incorporation into M2SnC show that the formation energy required for Li incorporation into Lu2SnC is low, and therefore, it should be suitable for use as an anode in battery. The chemical bonds (M–X) between transition metal ions and carbon are expected to be strong localized bonds as predicted from the ELF maps. The bonds (M–Sn) between transition metal M and A-group element Sn are less localized and more spread out, possibly pointing to a weaker bond. The magnitude of the Bader charges is significantly larger compared to the Mulliken and Hirshfeld charges. According to Bader analysis, maximum charge transfer occurs in Hf2SnC and minimum charge transfer occurs in V2SnC.
Τίτλος πηγής δημοσίευσης:	Journal of Materials Research and Technology
Τόμος/Κεφάλαιο:	18
Σελίδες:	2470-2479
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Φυσική[EN] Physics [EL] Φασματοσκοπία[EN] Spectroscopy [EL] Τεχνολογία[EN] Technology
Λέξεις-Κλειδιά:	MAX phases Optical response Lithiation Charge transfer Electron localization function
Κάτοχος πνευματικών δικαιωμάτων:	© 2022 The Authors. Published by Elsevier B.V.
Όροι και προϋποθέσεις δικαιωμάτων:	This is an open access article under the CC BY-NC-ND license (http:// creativecommons.org/licenses/by-nc-nd/4.0/).
Ηλεκτρονική διεύθυνση με ανοικτή πρόσβαση (link):	https://www.sciencedirect.com/science/article/pii/S2238785422003908#ack0010
Σημειώσεις:	The authors wish to acknowledge the High-Performance Computing (HPC) facility at Coventry University, Priory Street, Coventry CV1 5FB, UK and Institute of Nanoscience and Nanotechnology (INN), National Center for Scientific Research 'Demokritos', 15310 Agia Paraskevi, Athens, Greece for providing the computational facility to calculate the lithiation and ELF in M2SnC MAX phase.
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο