Prediction of 2D ferromagnetism and monovalent europium ions in EuBr/graphene heterojunctions

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Haoyi Tan
  • Guangcun Shan
  • Gianfranco Pacchioni

Detail(s)

Original languageEnglish
Pages (from-to)25500-25506
Journal / PublicationPhysical Chemistry Chemical Physics
Volume23
Issue number45
Online published21 Oct 2021
Publication statusPublished - 7 Dec 2021

Abstract

Europium, one of the rare-earth elements, exhibits +2 and +3 valence states and has been widely used for the magnetic modification of materials. Based on density functional theory calculations, we predicted 2D EuBr/graphene heterojunctions to exhibit metallicity, huge intrinsic-ferromagnetism nearly 7.0 μB per Eu and the special monovalent Eu ions. Electron localization function (ELF), difference charge densities and Bader charge analyses demonstrated that there are cation-π interactions between the EuBr films and graphene. Graphene works as a substrate to enable the stability of EuBr monolayer crystals, where EuBr plays an important role to yield ferromagnetism and enhance metallicity in the heterojunctions. Monte Carlo simulations were used to estimate a Curie temperature of about 7 K, which, together with magnetic configurations, can be further modulated by external strains and charge-carrier doping. In general, our theoretical work predicts the properties of novel 2D ferromagnetic EuBr/graphene heterojunctions, suggesting the possibility of combining 2D intrinsic-ferromagnetic metal halide crystals and graphene, and opening up a new perspective in next-generation electronic, spintronic devices and high-performance sensors.

Research Area(s)

  • TOTAL-ENERGY CALCULATIONS, FIELD

Citation Format(s)

Prediction of 2D ferromagnetism and monovalent europium ions in EuBr/graphene heterojunctions. / Tan, Haoyi; Shan, Guangcun; Pacchioni, Gianfranco.

In: Physical Chemistry Chemical Physics, Vol. 23, No. 45, 07.12.2021, p. 25500-25506.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review