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Large exciton binding energies in MnPS3 as a case study of a van der Waals layered magnet

Magdalena Birowska*

Paulo E. Faria Junior† and Jaroslav Fabian‡

Jens Kunstmann§

  • Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, 02-093 Warsaw, Pasteura 5, Poland

  • Institute for Theoretical Physics, University of Regensburg, 93040 Regensburg, Germany

  • Theoretical Chemistry, Department of Chemistry and Food Chemistry, Technische Universität Dresden, 01062 Dresden, Germany

  • *Magdalena.Birowska@fuw.edu.pl
  • †fariajunior.pe@gmail.com
  • ‡jaroslav.fabian@ur.de
  • §jens.kunstmann@chemie.tu-dresden.de

Phys. Rev. B 103, L121108 – Published 11 March, 2021

DOI: https://doi.org/10.1103/PhysRevB.103.L121108

Abstract

Stable excitons in semiconductor monolayers such as transition-metal dichalcogenides (TMDCs) enable and motivate fundamental research as well as the development of room-temperature optoelectronics applications. The newly discovered layered magnetic materials present a unique opportunity to integrate optical functionalities with magnetism. We predict that a large class of antiferromagnetic semiconducting monolayers of the MPX3 family exhibit giant excitonic binding energies, making them suitable platforms for magneto-optical investigations and optospintronics applications. Indeed, our investigations, based on first-principles methods combined with an effective-model Bethe-Salpeter solver, show that excitons in bare Neel-MnPS3 are bound by more than 1 eV, which is twice the excitonic energies in TMDCs. In addition, the antiferromagnetic ordering of monolayer samples can be inferred indirectly using different polarization of light.

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