Jump to main content
Jump to site search

Issue 17, 2021
Previous Article Next Article

Ultra-thin structures of manganese fluorides: conversion from manganese dichalcogenides by fluorination

Author affiliations

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.

Graphical abstract: Ultra-thin structures of manganese fluorides: conversion from manganese dichalcogenides by fluorination

Back to tab navigation

Article information


Submitted
21 Jan 2021
Accepted
13 Apr 2021
First published
15 Apr 2021

Phys. Chem. Chem. Phys., 2021,23, 10218-10224
Article type
Paper

Ultra-thin structures of manganese fluorides: conversion from manganese dichalcogenides by fluorination

M. Baskurt, R. R. Nair, F. M. Peeters and H. Sahin, Phys. Chem. Chem. Phys., 2021, 23, 10218
DOI: 10.1039/D1CP00293G

Social activity

Search articles by author

Spotlight

Advertisements