Issue 33, 2020

5d transition-metal atom/5d–3d dimer adsorption tailored electronic structure and magnetic anisotropy of two-dimensional WSe2 monolayers

Abstract

Two-dimensional (2D) WSe2 monolayers have attracted much attention due to their unique electronic structure, and have potential applications in nanoelectronic, optoelectronic, spintronic and valleytronic devices. Here, the adsorption energy, stable geometry, electronic structure and magnetic properties of Os and Ir atoms and their dimers adsorbed WSe2 monolayers are investigated by first-principles calculations. The most stable adsorption site is right above the W atom, where the adatoms and dimers are chemically bonded with WSe2. The Os and Os–Co adsorbed WSe2 monolayers act as indirect-band-gap semiconductors, while the electronic states go across the Fermi level in the Ir and Ir–Co adsorbed WSe2 monolayers. The band gap and charge transfer can be tailored by biaxial strain. The adsorbed WSe2 monolayers have an in-plane magnetic anisotropy, while the Os-adsorbed, Ir-adsorbed and Ir–Co-adsorbed WSe2 monolayers exhibit a perpendicular magnetic anisotropy at biaxial strains. These results indicate that 5d TM atoms and their dimers adsorbed WSe2 monolayers have potential applications in novel 2D spintronic devices.

Graphical abstract: 5d transition-metal atom/5d–3d dimer adsorption tailored electronic structure and magnetic anisotropy of two-dimensional WSe2 monolayers

Article information

Article type
Paper
Submitted
29 Apr 2020
Accepted
03 Jul 2020
First published
03 Jul 2020

J. Mater. Chem. C, 2020,8, 11417-11425

5d transition-metal atom/5d–3d dimer adsorption tailored electronic structure and magnetic anisotropy of two-dimensional WSe2 monolayers

C. Zhang, X. Wang and W. Mi, J. Mater. Chem. C, 2020, 8, 11417 DOI: 10.1039/D0TC02090G

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