Issue 25, 2022

Manipulating the electronic structure and physical properties in monolayer Mo2I3Br3via strain and doping

Abstract

Identifying new two-dimensional intrinsic ferromagnets with high transition temperatures is a key step of improving device performance. Here we used first-principles calculations to demonstrate that the monolayer Janus Mo2I3Br3 is an intrinsic ferromagnetic bipolar semiconductor with a large out-of-plane spin orientation. The calculated phonon dispersion and ab initio molecular dynamic simulations indicate the stability dynamically and thermally. Furthermore, we investigated the effect of electrostatic doping or in-plane biaxial strain on the electronic structures and magnetic and optical properties of monolayer Mo2I3Br3. We find that the magnetic anisotropy energy and Curie temperature are enhanced more than 4 and 2 times with the hole doping compared with those in the pristine monolayer Mo2I3Br3, respectively. The calculated electronic structures show that the stable half-metallic states are formed by electron or hole doping due to the strong spin polarization of the electronic states around the Fermi level. Furthermore, the spin orientation in the metallic channel of the doped monolayer Mo2I3Br3 can be flipped with the increase of electron doping concentration. In addition, the magnetic anisotropy energy and Curie temperature can also be effectively manipulated by in-plane biaxial strain. The spin polarization of the conduction band minimum can be reversed by the tensile strain of 3% for the monolayer Mo2I3Br3, transforming it into an indirect band gap semiconductor. Finally, the calculated large and tunable optical absorption coefficient indicates that monolayer Mo2I3Br3 is a promising candidate for potential optoelectronic applications. Our results may open up more opportunities for few-layer van der Waals crystals in magnetic storage, spintronics, and optoelectronic devices.

Graphical abstract: Manipulating the electronic structure and physical properties in monolayer Mo2I3Br3via strain and doping

Supplementary files

Article information

Article type
Paper
Submitted
21 Feb 2022
Accepted
18 May 2022
First published
26 May 2022

Nanoscale, 2022,14, 8934-8943

Manipulating the electronic structure and physical properties in monolayer Mo2I3Br3via strain and doping

W. Ren, K. Jin, C. Ma, C. Ge, E. Guo, C. Wang, X. Xu and G. Yang, Nanoscale, 2022, 14, 8934 DOI: 10.1039/D2NR01002J

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