Tuning the Magnetic and Electronic Properties of Monolayer VI3 by 3d Transition Metal Doping: A First-Principles Study

TL;DR

This study uses first-principles calculations to explore how doping monolayer VI3 with 3d transition metals alters its magnetic and electronic properties, revealing potential for advanced spintronic devices.

Contribution

It is the first to systematically analyze the effects of 3d transition metal doping on VI3's properties, identifying specific dopants that induce desirable magnetic and electronic behaviors.

Findings

Ti-doped VI3 exhibits half-metallic semiconductor properties

V- and Ni-doped VI3 show half-semiconductor behavior

Mn-doped VI3 displays bipolar magnetic semiconductor properties

Abstract

Two-dimensional (2D) materials with robust magnetism have drawn immense attention for their promising applications in spintronics. Recently, intrinsic ferromagnetic vanadium triiodide (VI3) has been synthesized experimentally. To enhance its spintronic property, we modified VI3 by interstitial doping with 3d transition metals (TM) and used first-principles calculations to investigate the geometric structure, formation energy, electronic property, and magnetism of pristine VI3 and 3d TM-doped VI3 monolayer. Among eight transition metal (Sc-, Ti-, V-, Cr-, Mn-, Fe-, Co-, and Ni-) doped VI3 materials, four of them (Ti-, V-, Mn-, and Ni-doped VI3) show robust magnetism with full spin polarization near the Fermi energy. Our research demonstrates that Ti-doped VI3 results in half-metallic semiconductor properties (HMS), while V-doped VI3 and Ni-doped VI3 result in half-semiconductor properties (HSC). Surprisingly, Mn-doped VI3 exhibits an unusual bipolar magnetic semiconductor property (BMS). This unique combination of strong ferromagnetism and 100% spin polarization with a half-metallic, half-semiconductor, or bipolar semiconductor property renders 3d TM-doped VI3 as potential candidates for next generation semiconductor spintronic applications. These spin-polarized materials will be extremely useful for spin-current generation and other spintronic applications.