Issue 83, 2017, Issue in Progress

3d transition metal doping-induced electronic structures and magnetism in 1T-HfSe2 monolayers

Abstract

By performing first-principles calculations, we explore the structural, electronic and magnetic properties of 3d transition metal (TM) atom-doped 1T-HfSe2 monolayers. The results show that it is energetically favorable and relatively easier to incorporate 3d TM atoms into the HfSe2 under Se-rich experimental conditions. Electronic structures and magnetism can be tuned effectively for V, Cr, Mn, Fe, and Cu doping. We find that the V, Cr, Mn, Fe impurity atoms prefer to stay together in the nearest neighboring (NN) configuration and show ferromagnetism (FM) coupling. Moreover, V-doped HfSe2 shows the characteristics of FM half-metallic properties, and it has lower formation energy. The strong p–d hybridization mechanism is used to explain the magnetism of TM-doped HfSe2 structures. Thus, we can conclude that 3d TM doping can induce the change of electronic structures and magnetism of 1T-HfSe2 monolayers, which is important for applications in semiconductor spintronics.

Graphical abstract: 3d transition metal doping-induced electronic structures and magnetism in 1T-HfSe2 monolayers

Article information

Article type
Paper
Submitted
09 Oct 2017
Accepted
07 Nov 2017
First published
14 Nov 2017
This article is Open Access
Creative Commons BY license

RSC Adv., 2017,7, 52747-52754

3d transition metal doping-induced electronic structures and magnetism in 1T-HfSe2 monolayers

X. Zhao, C. Yang, T. Wang, X. Ma, S. Wei and C. Xia, RSC Adv., 2017, 7, 52747 DOI: 10.1039/C7RA11040E

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements