Tunable electronic and magnetic properties of monolayer and bilayer Janus Cr2Cl3I3: a first-principles study

Guan, Zhaoyong; Luo, Nannan; Ni, Shuang; Hu, Shuanglin

doi:10.1039/d0ma00085j

Cited by 29 publications

(26 citation statements)

References 79 publications

(131 reference statements)

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“…The exchange parameter is calculated with eq , and J is equal to 1.38, 17.25, 2.88, and 3.63 meV for FeX 3 (X = F, Cl, Br, and I), shown in Table . The mean field theory usually overestimates T c . Therefore, we use classic Heisenberg model Monte Carlo (MC) simulation to evaluate T c by calculating the magnetic moment as a function of temperature.…”

Section: Resultsmentioning

confidence: 99%

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Prediction of High Curie Temperature, Large Magnetic Crystal Anisotropy, and Carrier Doping-Induced Half-Metallicity in Two-Dimensional Ferromagnetic FeX₃ (X = F, Cl, Br, and I) Monolayers

Guan

2021

J. Phys. Chem. C

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intrinsic ferromagnetic (FM) semiconductors (SCs) are urgent for spintronics. FeX 3 (X = F, Cl, Br, and I) monolayers with intrinsic ferromagnetism are fabricated by density functional theory and confirmed by a global minimum search. FeX 3 (X = F, Cl, Br, and I) show a FM ground state, while an AFM-ZZ order has the second lowest energy. FeX 3 (X = F, Cl, Br, and I) have a Curie temperature (T c ) of 56, 716, 116, and 148 K, respectively. FeX 3 (X = F and Cl) are bipolar magnetic semiconductors (BMSs), while FeX 3 (X = Br and I) are half-semiconductors (HSCs). FeF 3 has a direct gap of 4.78 eV, while FeX 3 (X = Cl, Br, and I) have indirect band gaps of 2.92, 2.36, and 1.69 eV, respectively. They show perpendicular magnetic anisotropy, with a magnetic anisotropy energy (MAE) of 0.08, 0.11, 0.59, and 3.19 meV, respectively. All FeX 3 show good dynamical and thermal stability. Moreover, charge doping can transform FeCl 3 from the BMS with an FM order to a half-metal (HM) with ferrimagnetic (Ferrim) or FM orders. However, FeI 3 could be transformed from the HSC with an FM order into an HM with Ferrim or FM orders. The high T c , large MAE, and tunable electromagnetic properties suggest that 2D FeX 3 (X = F, Cl, Br, and I) are promising magnetic SCs for potential application in electronics and spintronics.

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Section: Resultsmentioning

confidence: 99%

“…The mean field theory usually overestimates T c . 63 Therefore, we use classic Heisenberg model Monte Carlo (MC) simulation to evaluate T c by calculating the magnetic moment as a function of temperature. This MC code is developed by Prof. Hongjun Xiang.…”

Section: Resultsmentioning

confidence: 99%

Prediction of High Curie Temperature, Large Magnetic Crystal Anisotropy, and Carrier Doping-Induced Half-Metallicity in Two-Dimensional Ferromagnetic FeX₃ (X = F, Cl, Br, and I) Monolayers

Guan

2021

J. Phys. Chem. C

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“…DFT-D2 was adopted. 5 The SOC was considered in the band structure and MCA. Noncollinear non-self-consistent calculations were performed to evaluate total energies after self-consistent ground states are achieved.…”

Section: Computational Detailsmentioning

confidence: 99%

Strain-Controllable High Curie Temperature and Magnetic Crystal Anisotropy in a 2D Ferromagnetic Semiconductive FeI₃ Monolayer

Guan

2021

ACS Appl. Electron. Mater.

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The investigation of two-dimensional (2D) intrinsic ferromagnetic (FM) semiconductors (SCs) is a significant focal point in the field of spintronics. The FeI 3 monolayer (ML) with intrinsic ferromagnetism was fabricated by density functional theory and confirmed by a global minimum search. The FeI 3 ML is a half-semiconductor (HSC) with a band gap of 1.692 eV where FeI 3 shows FM order with a Curie temperature (T c ) of 148 K. It shows perpendicular magnetic anisotropy (PMA) and large magnetic anisotropy energy. Moreover, FeI 3 shows good dynamic and thermal stability. FeI 3 has a Young's modulus of 35.6 GPa, and biaxial strain could be applied to tune electronic and magnetic properties of FeI 3 . The band gap, magnetic moment, magnetic exchange parameter (J), and T c could be effectively controlled by the biaxial strains. It originates from the states near the Fermi-level coming from the contribution of the in-plane atomic orbitals. As the compressive strains increase, FeI 3 ML changes from the FM order with PMA into the antiferromagnetic (AFM) state with an inplane magnetic anisotropy under larger compressive strains (−4.7%). The corresponding critical temperatures, including T c and Neél temperature (T N ), are changed from 148 K (T c ) to 586 K (T N , −10%). Additionally, FeI 3 ML changes from HSC to a normal spin-unpolarized SC under larger compressive strains (ε < −4.7%). As tensile strain increases, the energy difference between FM and AFM orders and J monotonously increase as the direct exchange interaction between Fe atoms weakens. The T c values are also increased to 460 K (10%) and 842 K (16%). Also, FeI 3 ML remains HSC with the FM order. The magnetoelectric phase transitions in the strained FeI 3 appear, helping researchers to study the controllable magnetoelectric properties of FeI 3 in electronic and spintronic equipment.

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“…That idea of conducting in one direction (x-direction) allows to constructing a two-dimensional (2D) layered materials which show fascinating possibilities [10,11,12]. The CrI3 have been extensively studied, where it is provide a new window into magnetic insulators which are a resource for next-generation topological devices [13,14,15,16,12,17,18,19,20,21]. Twodimensional monolayer crys-tal of CrI3 in its equilibrium con guration is a ferromagnetic semiconductor.…”

Section: Introductionmentioning

confidence: 99%

Theoretical study on the quantum well junction CrI3/CrGeTe3

Moaied

Soliman

2022

Preprint

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Electronic structure calculations were conducted for the CrI3/CrGeTe3 junction with different separations (z) between the two slabs CrI3 and CrGeTe3, which provide a means to resolve the magneto-volume spin coupling. The calculations demonstrate that high electron mobility, high frequency and strongly electronic structure modification are obtained at specific value for slab separation (z). z=0.36238, which is equivalent to the insulating separation of 13.85 ˚A, is preferable for free to move carriers, while the spin wave maximum is at z=18 ˚A. The moment observed in the DOS of the CrI3 layer supports an increase in the surface field, which in turn explains the effectiveness of the CrI3 layer in tunneling applications. The CrI3 Fermi surface contains small electronic pockets derived from the Cr-3d doubly degenerate state at M. The doubly degenerate effective mass m∗ is approximately constant near the bottom of the nearly free elec-tron band, but the triply m∗ increases somewhat at the inflection point by the Cr-3d magnetic field. Depending on the number of d-electrons, the junctions CoMnI3/CrGeTe3, MoI3/CrGeTe3 and WI3/CrGeTe3 are examined. The comparison between CoMnI3, MoI3 and WI3 and CrI3 ensures that the performance of the CrI3 layer is due to the activity of Cr-3d, which provides a unique opportunity to control the junction prop- erties. The DOS shape of the MoI3 layer demonstrates fairly interesting magnetic properties that are nearly similar to those of the CrI3 layer.

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Tunable electronic and magnetic properties of monolayer and bilayer Janus Cr₂Cl₃I₃: a first-principles study

Abstract: ML Cr2Cl3I3 has ferromagnetic and antiferromagnetic orders, and biaxial strain and stacking could tune from ferromagnetic to antiferromagnetic order.

Cited by 29 publications

References 79 publications

Prediction of High Curie Temperature, Large Magnetic Crystal Anisotropy, and Carrier Doping-Induced Half-Metallicity in Two-Dimensional Ferromagnetic FeX₃ (X = F, Cl, Br, and I) Monolayers

Prediction of High Curie Temperature, Large Magnetic Crystal Anisotropy, and Carrier Doping-Induced Half-Metallicity in Two-Dimensional Ferromagnetic FeX₃ (X = F, Cl, Br, and I) Monolayers

Strain-Controllable High Curie Temperature and Magnetic Crystal Anisotropy in a 2D Ferromagnetic Semiconductive FeI₃ Monolayer

Theoretical study on the quantum well junction CrI3/CrGeTe3

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Tunable electronic and magnetic properties of monolayer and bilayer Janus Cr2Cl3I3: a first-principles study

Abstract: ML Cr2Cl3I3 has ferromagnetic and antiferromagnetic orders, and biaxial strain and stacking could tune from ferromagnetic to antiferromagnetic order.

Cited by 29 publications

References 79 publications

Prediction of High Curie Temperature, Large Magnetic Crystal Anisotropy, and Carrier Doping-Induced Half-Metallicity in Two-Dimensional Ferromagnetic FeX3 (X = F, Cl, Br, and I) Monolayers

Prediction of High Curie Temperature, Large Magnetic Crystal Anisotropy, and Carrier Doping-Induced Half-Metallicity in Two-Dimensional Ferromagnetic FeX3 (X = F, Cl, Br, and I) Monolayers

Strain-Controllable High Curie Temperature and Magnetic Crystal Anisotropy in a 2D Ferromagnetic Semiconductive FeI3 Monolayer

Theoretical study on the quantum well junction CrI3/CrGeTe3

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Tunable electronic and magnetic properties of monolayer and bilayer Janus Cr₂Cl₃I₃: a first-principles study

Prediction of High Curie Temperature, Large Magnetic Crystal Anisotropy, and Carrier Doping-Induced Half-Metallicity in Two-Dimensional Ferromagnetic FeX₃ (X = F, Cl, Br, and I) Monolayers

Prediction of High Curie Temperature, Large Magnetic Crystal Anisotropy, and Carrier Doping-Induced Half-Metallicity in Two-Dimensional Ferromagnetic FeX₃ (X = F, Cl, Br, and I) Monolayers

Strain-Controllable High Curie Temperature and Magnetic Crystal Anisotropy in a 2D Ferromagnetic Semiconductive FeI₃ Monolayer