Positional-Fe-doping-induced spin polarization effects on magnetoelectric properties and spin texture of 2D-SiC

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Highlights

  • First-principles GGA + U study of Fe-doped 2D-SiC electronic and magnetic properties.

  • d electrons with small-polaron behavior act as itinerate conductive electrons in band.

  • The spin texture of the doped matrix demonstrated that both Rashba–Dresselhaus-type SOC coexist in the polar system.

  • Rashba–Dresselhaus SOC mainly induced the interaction between spin and charge, motivated the spin pumping in the polar matrix.

Abstract

The electronic structure and magnetic properties of positional-Fe-doped 2D-SiC were systematically studied using the first-principles plane wave pseudopotential based on the generalized gradient approximation(GGA) +U scheme. We found that d electrons with small-polaron behavior acted as itinerate conductive particles in the electron band structure of Fe-substituted Si-doped system, leading to its magnetic anisotropy. Additionally, the spin-up of Fe-d electrons was split as a result of the crystal field effect. The t2g and eg electron levels were risen, while the dz2 levels were lowered, as a deep impurity level was observed at −0.24 eV lower than the nearest d-orbital level. The spin texture of the doped matrix demonstrated that both Rashba–Dresselhaus-type SOC coexist in the polar system. Rashba–Dresselhaus SOC mainly induced the interaction between spin and charge, motivated the spin pumping in the polar matrix. These results confirmed that Fe-doped 2D-SiC is a potential next-generation spintronics material.

Graphical abstract

The Fe atom replaces the different atoms resulting in the spin texture presenting an inconsistent coupling type.

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Introduction

Two-dimensional (2D) semiconductors with novel electric and magnetic properties have attracted a great deal of interests in recent years due to their potential application in the field of spintronics [[1], [2], [3], [4], [5], [6], [7]]. The broadening application prospects of 2D materials have become a popular topic in the material design of basic components used in spintronics, due to their charge carrier and spin properties [8,9]. Among the various material systems considered to be possible candidates for 2D semiconductors, silicon carbide (SiC), a wide-bandgap semiconductor with light atoms and strong bonding, is a promising option for a spintronic material. SiC has garnered interest due to its corrosion resistance, large bandgap, high mechanical strength, low density, high hardness, high thermal conductivity, and low thermal expansion coefficient [[10], [11], [12], [13], [14]].

2D-SiC, with a graphene-like structure doped by 3d transition metal (TM), is an ideal choice for theoretical and experimental study, to elucidate its properties and potential for use in TM structural design, electron spin polarization, and inducing magnetization [[15], [16], [17]]. It has been investigated 2D-SiC systems in heterostructures with graphene and other 2D materials as well as the electronic properties of SiC systems with defects and impurities [[18], [19], [20], [21], [22]].

Masoud B.J [23] found it is depends on structural performance, the TM doped SiC sheets show magnetic or nonmagnetic properties, some structures such as Co, Cu and Mn doped configurations have significant total magnetic moment. In addition, Luo studied the electronic and magnetic properties of TM atoms adsorbed on 2D silicon carbide [24]. They found that the interaction between two Co atoms was always ferromagnetism (FM), with the p–d hybridization mechanism resulted in these ferromagnetic states. With the spatial symmetry broken in the 2D matrix, dopants, especially if constituted of transition metals, new quantum effects can be created, such as the Rashba and Dresselhaus effects, resulting from the local magnetic anisotropy [25].

Strong spin polarization at Fermi level lead to investigations on the magnetic origin and type of spin-orbit coupling (SOC) of this system [[26], [27], [28]]. Further, a few studies focused on the Rashba–Dresselhaus SOC characteristics of the two-dimensional silicon carbide substrates doped with Fe.

In this work, considering the strong electronic correlation of Fe-3d electrons, we performed density functional theory calculations in this study, which included an intra-site Coulomb repulsion U-term on the d projector of the Fe atom. We perform the first-principles calculation investigation of the electronic and magnetic properties for Fe-doped 2D-SiC monolayers, with the GGA + U scheme [[29], [30], [31], [32], [33]]. The aim of this study is to better understand the effect of Fe doped on 2D materials with a focus on analyzing their potential for spintronic applications.

Section snippets

Theory

Density functional theory (DFT) calculations were performed using the Vienna ab-initio simulation package (VASP) [34,35]. The projector augmented-wave (PAW) [36] pseudopotential method was used based on the calculation of timelines. All calculations were performed using the generalized gradient approximation (GGA) method and the exchange-correlation function of Perdew–Burke–Emzerhof (PBE) included [37]. We then performed convergence tests to select a cut-off energy value of 550 eV. The vacuum

Band structure and density of states

First, we determined the band structure of intrinsic SiC with a density equal to that of the structure pictured in Fig. 1(a). The band structure is described in Fig. 2.

The results indicate that the monolayer of SiC has an indirect bandgap of 2.57 eV, which is broad agreement with the estimated values of other works [[42], [43], [44]]. It can be seen from Fig. 2 that the envelope of the SiC monolayer shows a good symmetry in terms of both its band structure and density of states, and it is

Conclusion

The Fe choosing-site doped in 2D-SiC matrix we have evaluated here are model system for the study of spin manipulation and conduction rate adjustment in low dimensional device. The main new feature of the electronic structure in Si15C16Fe is the present of small polaron which switch the conductive behavior, strikingly different from the other two doped matrix (Si16C15Fe and Si16C16Fe). The small polaron accrosing the Fermi surface exhibits a narrow band conducting characteristics with pd

CRediT authorship contribution statement

Li Chen: Conceptualization, Methodology, Software, Validation, Formal analysis, Writing - original draft, Writing - review & editing. Zhengxin Yan: Conceptualization, Methodology, Software, Validation, Formal analysis, Writing - original draft, Writing - review & editing. Weili Li: Visualization, Investigation. Xiaowei Zhai: Supervision. Wei Liu: Data curation. Yixian Wang: Project administration, Supervision. Gaoliang Zhou: Formal analysis, Investigation.

Declaration of competing interest

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Acknowledgment

The work was partly supported by the National Natural Science Foundation of China (No. 11904282, 51974236 and No. 11805151).

References (49)

  • S. Watcharinyanon et al.

    Studies of Li intercalation of hydrogenated graphene on SiC(0001)

    Surf. Sci.

    (2012)
  • M. Luo et al.

    Electronic and magnetic properties of TM atoms adsorption on 2D silicon carbide by first-principles calculations

    Solid State Commun.

    (2017)
  • F. Xie et al.

    Tuning of the electronic and transport properties of phosphorene nanoribbons by edge types and edge defects

    Org. Electron.

    (2017)
  • Y. Pan

    Role of S-S interlayer spacing on the hydrogen storage mechanism of MoS2

    Int. J. Hydrogen Energy

    (2018)
  • Z.X. Yan et al.

    Ni structural doping induced spin polarization effects on the optical and electric properties of nano-SiC film

    Appl. Surf. Sci.

    (2019)
  • J. Muscat et al.

    On the prediction of band gaps from hybrid functional theory

    Chem. Phys. Lett.

    (2001)
  • I. Žutić et al.

    Rev. Spintronics: fundamentals and applications

    Rev. Mod. Phys.

    (2004)
  • T. Jungwirth et al.

    Theory of ferromagnetic(III, Mn) V semiconductors

    Rev. Mod. Phys.

    (2006)
  • E. Salmani et al.

    Theoretical study of electronic, magnetic and optical properties of TM (V, Cr, Mn and Fe) doped SnO2: ab-initio and MonteCarlo simulation

    Opt. Quant. Electron.

    (2018)
  • R. Masrour et al.

    Electronic and magnetic structures of Fe-Ge compound investigated by first principle, mean feld and series-expansion calculations

    J. Supercond. Nov. Magnetism

    (2015)
  • K. Watari

    High thermal conductivity non-oxide ceramics

    J. Ceram. Soc. Jpn.

    (2001)
  • E. Bekaroglu et al.

    First-principles study of defects and adatoms in silicon carbide honeycomb structures

    Phys. Rev. B

    (2010)
  • M.B. Javan

    Electronic and magnetic properties of monolayer SiC sheet doped with 3d-transition metals

    J. Magn. Magn Mater.

    (2016)
  • T.K. Bijoy et al.

    Lithiation of the two-dimensional silicon Carbide−Graphene van der Waals heterostructure: a first principles study

    J. Phys. Chem. C

    (2019)
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