Spin Polarization Properties of Two Dimensional GaP3 Induced by 3d Transition-Metal Doping.

Huihui Wei,Jiatian Guo,Junfeng Ren,Xiaobo Yuan

doi:10.3390/mi12070743

Huihui Wei, Jiatian Guo + Show 2 more

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https://doi.org/10.3390/mi12070743

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Journal: Micromachines	Publication Date: Jun 24, 2021
Citations: 2	License type: CC BY 4.0

Affiliation: Shandong Normal University

Abstract

The electronic structure and spin polarization properties of monolayer GaP3 induced by transition metal (TM) doping were investigated through a first-principles calculation based on density functional theory. The calculation results show that all the doped systems perform spin polarization properties, and the Fe–doped system shows the greatest spin polarization property with the biggest magnetic moment. Based on the analysis from the projected density of states, it was found that the new spin electronic states originated from the p–d orbital couplings between TM atoms and GaP3 lead to spin polarization. The spin polarization results were verified by calculating the spin density distributions and the charge transfer. It is effective to introduce the spin polarization in monolayer GaP3 by doping TM atoms, and our work provides theoretical calculation supports for the applications of triphosphide in spintronics.

Highlights

Two Dimensional GaP3 Induced bySince the discovery of graphene in 2004, two-dimensional (2D) materials have become an emerging class of materials
It does not have much impact on the intrinsic structure, so these results show that the doped transition metal (TM) atoms can be stably embedded on the doped sites
In ourInwork, the electronic structure and theand spinthe polarization properties of monolayer our work, the electronic structure spin polarization properties of monoGaP3 layer induced by atoms

Summary

Introduction

Since the discovery of graphene in 2004, two-dimensional (2D) materials have become an emerging class of materials. Graphene has the shortcomings of zero band gap, which makes it unable to control the transport of carriers effectively and limits its development in some electronic fields. A series of 2D materials were experimentally stripped from the bulk crystals [7]. These 2D materials have their own advantages and disadvantages, for instance, hexagonal h-BN possesses a structure similar to graphene, but its wide band gap makes it an insulator, resulting in low overall carrier mobility [8,9,10]. There are many other 2D materials, such as phosphorene [16,17,18], phosphide [19,20], Mxenes (carbides and nitrides) [21,22,23], and so on

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