Issue 97, 2014

Tuning the magnetism of a ZrS2 monolayer by substitutional doping

Abstract

In view of the important role of developing efficient approaches to induce and manipulate the magnetism in semiconducting transition metal dichalcogenide monolayers for their application in low-dimensional spintronic devices, the influence of a series of transition metal (TM) (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Y, Nb and Mo), alkali metals (Li and Na) and alkaline-earth (Ca) dopants on the electronic structure and magnetic properties of a ZrS2 monolayer are investigated using first-principles calculations. It is shown that Ca, Sc, Ti, Ni and Y dopants cannot induce the magnetism in the doped ZrS2 monolayer and the stability of the magnetic state of the Na doped system is very small, while the ground state of Li, V, Cr, Mn, Fe, Co, Nb and Mo-doped systems are magnetic and the magnetic moment induced by 3d TM, 4d TM and Li dopants are mainly contributed by the 3d states of the 3d TM atom, the 4d states of the 4d TM atom and its nearing Mo atoms, and the 3p states of the S atoms and the interstitial region around Li, respectively. The evolutions of the magnetic moments with the different TM dopants, such as Ti, V, Cr, Mn, Fe, Co, Ni, Nb and Mo, can be interpreted in terms of a simple analysis based on the molecular orbitals and electron filling. Furthermore, the magnetic coupling between the moments induced by two Li, V, Cr, Fe, Co, Nb and Mo is long-range ferromagnetic and the coupling can be attributed to the hybridization interaction involving polarized electrons or holes, whereas the coupling between the moments induced by two Mn is anti-ferromagnetic. The calculated results suggest that substitutional doping of Li, V, Cr, Fe, Co and Mo atoms can induce the room temperature ferromagnetism in the ZrS2 monolayer.

Graphical abstract: Tuning the magnetism of a ZrS2 monolayer by substitutional doping

Article information

Article type
Paper
Submitted
11 Aug 2014
Accepted
16 Oct 2014
First published
16 Oct 2014

RSC Adv., 2014,4, 54335-54343

Tuning the magnetism of a ZrS2 monolayer by substitutional doping

B. Yang, H. Zheng, R. Han, X. Du and Y. Yan, RSC Adv., 2014, 4, 54335 DOI: 10.1039/C4RA08513B

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements