Prediction of interesting ferromagnetism in Janus semiconducting Cr 2AsP monolayer Qiuyue Ma1Yingmei Li1Guochun Yang1and Yong Liu1a State Key Laboratory of Metastable Materials Science and Technology

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Prediction of interesting ferromagnetism in Janus semiconducting Cr2AsP monolayer

Qiuyue Ma,1Yingmei Li,1Guochun Yang,1and Yong Liu1, a)

State Key Laboratory of Metastable Materials Science and Technology &

Key Laboratory for Microstructural Material Physics of Hebei Province,

School of Science, Yanshan University, Qinhuangdao 066004,

China

Two-dimensional (2D) half-metallic materials that have sparked intense interest

in advanced spintronic applications are essential to the developing next-generation

nanospintronic devices. Here we have adopted a ﬁrst-principles calculation method

to predict the magnetic properties of intrinsic, Se-doped, and biaxial strain tuning

Cr2AsP monolayer. The Janus Cr2AsP monolayer is proven to be an intrinsic fer-

romagnetic (FM) semiconductor with an exchange splitting bandgap of 0.15 eV at

the PBE+U level. Concentration-dependent Se doping such as Cr2As1−xSexP (x =

0.25, 0.50, 0.75) can regulate Cr2AsP from FM semiconductor to FM half-metallicity.

Speciﬁcally, the spin-up channel crosses the Fermi level, while the spin-down chan-

nel has a bandgap. More interestingly, the wide half-metallic bandgaps and spin

bandgaps make them have important implications for the preparation of spintronic

devices. At last, we also explore the eﬀect of biaxial strain from -14% to 10% on

the magnetism of the Cr2AsP monolayer. There appears a transition from FM to

antiferromagnetic (AFM) at a compressive strain of -10.7%, originating from the

competition between the indirect FM superexchange interaction and the direct AFM

interaction between the nearest-neighbor Cr atoms. Additionally, when the compres-

sive strain to -2% or the tensile strain to 6%, the semiconducting Cr2AsP becomes

a half-metallic material. These charming properties render the Janus Cr2AsP mono-

layer with great potential for applications in spintronic devices.

a)Electronic mail: yongliu@ysu.edu.cn

arXiv:2210.13727v2 [cond-mat.mtrl-sci] 10 Apr 2023

Spintronic device using the spin degree freedom of electrons has attracted tremendous

interest over the past decades owing to its lower power consumption, greater data processing

speed, and higher integration densities1. Two-dimensional (2D) magnetic materials provide

new opportunities for spintronics and nanoscale magnetic memory devices. Spintronics mag-

netic materials need to have a high spin polarization rate2. In 1983, through the study of

alloys such as Heusler alloys NiMnSb and PtMnSb, Groot et al. ﬁrst discovered a mate-

rial with a unique energy band structure, named a half-metallic ferromagnet3, exhibiting a

metallic property in one spin channel and an energy gap similar to a semiconductor in the

other spin channel. Therefore, they possess 100% spin polarization at the Fermi level, and

are good source of spin-ﬂow injection and can meet the demands of high-performance spin-

tronic devices4–6. Thus far, many FM half-metals have been predicted by numerous studies,

such as MnX (X= P, As)7, FeX2(X = Cl, Br, I)8, NbF39, Cr2NX2(X = O, F, OH)10, and

FeXY (X, Y = Cl, Br, and I, X 6= Y)11.

Compared with traditional semiconductor devices, spintronic devices have superior per-

formance. One of the practical routes to obtain the compatibility of electronic materials

is the introduction of highly concentrated magnetic ions to make non-magnetic semicon-

ductors magnetic, or even ferromagnetic transition. With the development of spintronics

materials, new magnetic materials with both magnetic and semiconducting properties have

been realized by injecting transition metal ions into a binary semiconductor, contributing

to the progress of spintronics. In recent years, Fe-doped semiconductors have received much

attention as ferromagnetic semiconductors because of their high Curie temperatures and

low power consumption, showing the potential use in high-speed spin devices. High Curie

temperature ferromagnetism was also observed in Fe-doped InAs, from which n-type and

p-type ferromagnetic semiconductors can be prepared12. Furthermore, it has been found

that the doping of small amounts of magnetic elements such as Group II-VI13,14, IV, and

III-V into semiconductors15–17. Speciﬁcally, the doped magnetic atoms replace cations or

anions in the semiconductor unit cell, or the formation of defects in the studied system by

defect techniques, which has led to the discovery of many new spintronics materials18,19.

Recently, we have identiﬁed several half-metallic materials by using transition metal ele-

ments to dope group III-V binary semiconductors20–24. Se˜za et al25investigated Mn-doped

GaSb using the density functional theory method and found that the doped material has

ferromagnetic half-metallic properties. On the other hand, magnetic half-metallic materials

made by doping have better compatibility compared with semiconductors and have shown

high research and application value, so the research on this type of half-metallic materials

have attracted increasing attention.

The modulation and control of spin ordering is a key issue for spintronic device applica-

tions. Mechanical strain is commonly considered to be an eﬀective solution for regulating the

electronic structure and magnetic properties of the 2D materials. The excellent mechanical

ﬂexibility of 2D magnets further demonstrates the feasibility of strain engineering26,27. The

application of tunable biaxial strain to 2D materials is of great signiﬁcance for the prepara-

tion of spintronic devices. 2D materials are more ﬂexible, and strains can be generated by

external manipulations, such as bending and electric ﬁelds28–32. For example, as the strain

changes from 10% to -15%, the CrI3monolayer undergoes a transition from semiconductor

to metal33. Particularly, an antiferromagnetic (AFM) to FM transition occurs under a bi-

axial tensile strain of approximately 13% in MnPSe334. Experimentally, applying tunable

biaxial strain to 2D materials has also made signiﬁcant progress35.

In this work, we investigated the electronic structures and the magnetic properties of

the intrinsic, Se-doped and biaxial strain tuning Janus Cr2AsP monolayer by the density

functional theory calculations. The results indicated that the Janus Cr2AsP monolayer is a

FM semiconductor, which was consistent with previous study. After inducing substituted

selenium (Se) dopants, Cr2As1−xSexP (x = 0.25, 0.50, 0.75) with wide bandgaps, show half-

metallic ferromagnetism, indicating that Cr2As1−xSexP can be widely used in spintronic

devices. Furthermore, we applied a biaxial strain range from -14% to 10%. When an

approximately -10.7% compressive strain was applied to the Cr2AsP monolayer, it leads to

a FM to AFM transition. Besides, the semiconductor of Cr2AsP becomes half-matal within

a certain tensile or compressive strain. These studies ﬁrst imply that the Janus Cr2AsP

monolayer is a potential spintronic material.

The present calculations were performed by adopting the Vienna ab initio simulation

package (VASP) based on the density functional theory (DFT)36–38. The generalized gra-

dient approximation (GGA) functional of Perdew, Burke, and Ernzerhof (PBE) was used

to investigate the exchange-correlation function39. We used the spin-dependent GGA plus

Hubbard U to deal with the strongly correlated interactions of the transition metal Cr el-

ement, the Hubbard U term of 3 eV for Cr was used40. The plane-wave cutoﬀ energy was

chosen to be 500 eV. Monkhorst-Pack special k-point mesh of 9 ×9×1 for the Brillouin

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PredictionofinterestingferromagnetisminJanussemiconductingCr2AsPmonolayerQiuyueMa,1YingmeiLi,1GuochunYang,1andYongLiu1,a)StateKeyLaboratoryofMetastableMaterialsScienceandTechnology&KeyLaboratoryforMicrostructuralMaterialPhysicsofHebeiProvince,SchoolofScience,YanshanUniversity,Qinhuangdao066004,China...

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Prediction of interesting ferromagnetism in Janus semiconducting Cr 2AsP monolayer Qiuyue Ma1Yingmei Li1Guochun Yang1and Yong Liu1a State Key Laboratory of Metastable Materials Science and Technology

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