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research article

Atomic-scale defects in the two-dimensional ferromagnet CrI3 from first principles

Pizzochero, Michele  
June 10, 2020
Journal Of Physics D-Applied Physics

The family of atomically thin magnets holds great promise for a number of prospective applications in magneto-optoelectronics, with CrI3 arguably being its most prototypical member. However, the formation of defects in this system remains unexplored to date. Here, we investigate native point defects in monolayer CrI3 by means of first-principles calculations. We consider a large set of intrinsic impurities and address the atomic structure, thermodynamic stability, diffusion and aggregation tendencies as well as local magnetic moments. Under thermodynamic equilibrium, the most stable defects are found to be either Cr or I atomic vacancies along with their complexes, depending on the chemical potential conditions. These defects are predicted to be quite mobile at room and growth temperatures, and to exhibit a strong tendency to agglomerate. In addition, our calculations indicate that the deviation from the nominal stoichiometry largely impacts the magnetic moments, and the defect-induced lattice distortions can drive local ferromagnetic-to-antiferromagnetic phase transitions. Overall, this work portrays a comprehensive picture of intrinsic point defects in monolayer CrI3 from a theoretical perspective.

  • Details
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Type
research article
DOI
10.1088/1361-6463/ab7ca3
Web of Science ID

WOS:000528538700001

Author(s)
Pizzochero, Michele  
Date Issued

2020-06-10

Publisher

IOP PUBLISHING LTD

Published in
Journal Of Physics D-Applied Physics
Volume

53

Issue

24

Article Number

244003

Subjects

Physics, Applied

•

Physics

•

2d materials

•

disorder

•

quantum magnetism

•

magnetism

•

hydrogen

•

crystal

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
C3MP  
Available on Infoscience
May 9, 2020
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/168652
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