Positional-Fe-doping-induced spin polarization effects on magnetoelectric properties and spin texture of 2D-SiC
Graphical abstract
The Fe atom replaces the different atoms resulting in the spin texture presenting an inconsistent coupling type.
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).
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