Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/11549
Title: Ultra-thin structures of manganese fluorides: conversion from manganese dichalcogenides by fluorination
Authors: Başkurt, Mehmet
Nair, Rahul R.
Peeters, François M.
Şahin, Hasan
Keywords: Manganese compounds
Issue Date: 2021
Publisher: Royal Society of Chemistry
Abstract: In this study, it is predicted by density functional theory calculations that graphene-like novel ultra-thin phases of manganese fluoride crystals, that have nonlayered structures in their bulk form, can be stabilized by fluorination of manganese dichalcogenide crystals. First, it is shown that substitution of fluorine atoms with chalcogens in the manganese dichalcogenide host lattice is favorable. Among possible crystal formations, three stable ultra-thin structures of manganese fluoride, 1H-MnF2, 1T-MnF2 and MnF3, are found to be stable by total energy optimization calculations. In addition, phonon calculations and Raman activity analysis reveal that predicted novel single-layers are dynamically stable crystal structures displaying distinctive characteristic peaks in their vibrational spectrum enabling experimental determination of the corresponding phases. Differing from 1H-MnF2 antiferromagnetic (AFM) large gap semiconductor, 1T-MnF2 and MnF3 single-layers are semiconductors with ferromagnetic (FM) ground state.
URI: https://doi.org/10.1039/d1cp00293g
https://hdl.handle.net/11147/11549
ISSN: 1463-9076
1463-9084
Appears in Collections:Photonics / Fotonik
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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