Defective ZrSe2: a promising candidate for spintronics applications

Sharieh Jamalzadeh Kheirabadi; Fahimeh Behzadi; Farzan Gity; Paul K Hurley; Soroush Karimi Khorrami; Mohammadreza Behroozi; Maryam Sanaee; Lida Ansari

doi:10.1088/1361-648X/ad13d3

Defective ZrSe₂: a promising candidate for spintronics applications

J Phys Condens Matter. 2023 Dec 20;36(13). doi: 10.1088/1361-648X/ad13d3.

Authors

Sharieh Jamalzadeh Kheirabadi¹, Fahimeh Behzadi², Farzan Gity³, Paul K Hurley³, Soroush Karimi Khorrami¹, Mohammadreza Behroozi⁴, Maryam Sanaee⁵, Lida Ansari³

Affiliations

¹ Department of Electrical Engineering, Safashahr Branch, Islamic Azad University, Safashahr, Iran.
² Department of Physics, Faculty of Science, Fasa University, Fasa, Iran.
³ MicroNano Systems Centre, Tyndall National Institute, University College Cork, T12 R5CP Cork, Ireland.
⁴ Department of Electrical Engineering, Shiraz Branch, Islamic Azad University, Shiraz, Iran.
⁵ Department of Applied Physics, KTH Royal Institute of Technology, Roslagstullbacken 21, 106 91 Stockholm, Sweden.

PMID: 38064742
DOI: 10.1088/1361-648X/ad13d3

Abstract

The current study presents the electronic and magnetic properties of monolayer ZrSe₂nanoribbons. The impact of various point defects in the form of Zr or Se vacancies, and their combinations, on the nanoribbon electronic and magnetic properties are investigated using density functional theory calculations in hydrogen-terminated zigzag and armchair ZrSe₂nanoribbons. Although pristine ZrSe₂is non-magnetic, all the defective ZrSe₂structures exhibit ferromagnetic behavior. Our calculated results also show that the Zr and Se vacancy defects alter the total spin magnetic moment with D_6Se,leading to a significant amount of 6.34µB in the zigzag nanoribbon, while the largest magnetic moment of 5.52µB is induced by D_2Se-2in the armchair structure, with the spin density predominantly distributed around the Zr atoms near the defect sites. Further, the impact of defects on the performance of the ZrSe₂nanoribbon-based devices is investigated. Our carrier transport calculations reveal spin-polarized current-voltage characteristics for both the zigzag and armchair devices, revealing negative differential resistance (NDR) feature. Moreover, the current level in the zigzag-based nanoribbon devices is ∼10 times higher than the armchair devices, while the peak-to-valley ratio is more pronounced in the armchair-based nanoribbon devices. It is also noted that defects increase the current level in the zigzag devices while they lead to multiple NDR peaks with rather negligible change in the current level in the armchair devices. Our results on the defective ZrSe₂structures, as opposed to the pristine ones that are previously studied, provide insight into ZrSe₂material and device properties as a promising nanomaterial for spintronics applications and can be considered as practical guidance to experimental work.

Keywords: 2D materials; ZrSe2 nanoribbons; density functional theory (DFT); point defect; quantum transport; spintronics; transition metal dichalcogenides (TMDs).

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