Issue 1, 2021

The electronic and magnetic properties of h-BN/MoS2 heterostructures intercalated with 3d transition metal atoms

Abstract

We performed density functional theory calculations to investigate the electronic and magnetic properties of h-BN/MoS2 heterostructures intercalated with 3d transition-metal (TM) atoms, including V, Cr, Mn, Fe, Co, and Ni atoms. It was found that metal and magnetic semiconductor characteristics are induced in the h-BN/MoS2 heterostructures after intercalating TMs. In addition, the results demonstrate that h-BN sheets could promote charge transfer between the TMs and the heterogeneous structure. Specifically, the h-BN/MoS2 heterostructure transforms from an indirect semiconductor to a metal after intercalating V or Cr atoms in the interlayers. For Mn, Fe, and Co atoms, the bandgaps of the intercalated heterojunction systems become smaller when the spin polarization is 100% at the highest occupied molecular orbital level. However, the system intercalated with Ni atoms exhibits no spin polarization and non-magnetic character. Strong covalent-bonding interactions emerged between the intercalated TMs and the nearest S atom of the h-BN/MoS2 heterostructure. In addition, the magnetic moments of the TM atoms show a decreasing trend for all the interstitial intercalated heterostructures compared with their free-standing states. These results reveal that h-BN/MoS2 heterostructures with intercalated TMs are promising candidates for application in multifarious spintronic devices.

Graphical abstract: The electronic and magnetic properties of h-BN/MoS2 heterostructures intercalated with 3d transition metal atoms

Article information

Article type
Paper
Submitted
25 Aug 2020
Accepted
23 Nov 2020
First published
24 Nov 2020

Phys. Chem. Chem. Phys., 2021,23, 506-513

The electronic and magnetic properties of h-BN/MoS2 heterostructures intercalated with 3d transition metal atoms

F. Liu, Y. Liao, Y. Wu, Z. Huang, H. Liu, C. He, X. Qi and J. Zhong, Phys. Chem. Chem. Phys., 2021, 23, 506 DOI: 10.1039/D0CP04492J

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