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. 2026 Nov 4. Online ahead of print. doi: 10.1039/d6ra05391b

Effective control of the ferromagnetism and magnetic anisotropy in MoSeTe monolayer doped with transition metals through charge carrier doping

Hoang Van Ngoc a, Mario H Farías b, Sergio A Aguila b, J Guerrero-Sanchez b, D M Hoat c,d,✉
PMCID: PMC13732313  PMID: 42984948

Abstract

In this work, effective magnetism engineering in the Janus MoSeTe monolayer is studied by doping with transition metals (TMs = Mn and Fe). At equilibrium, the MoSeTe monolayer is a nonmagnetic direct-gap semiconductor with an energy gap of 1.27 eV. Mn and Fe impurities induce significant magnetism in the MoSeTe monolayer with perpendicular magnetic anisotropy (PMA) and total magnetic moments of 1.00 and 2.00µB, respectively. Herein, the TM dopant atoms primarily originate the system magnetic moment. Further, ferromagnetism with a high Curie temperature is confirmed in 2TM- and 3TM-doped MoSeTe monolayers (2TM@MST and 3TM@MST systems). The PMA is confirmed for 2Mn@MST and 3Fe@MST systems, while 2Fe@MST and 3Mn@MST systems exhibit in-plane magnetic anisotropy (IMA). Moreover, the calculated spin-resolved band structures assert strong spin polarization around the Fermi level of these doped systems, producing either magnetic semiconductor or half-metallic behaviors. Further, charge carrier doping is applied to modify the spin coupling and magnetic anisotropy. It is found that the ferromagnetism is maintained in all cases, suggesting its robustness. Moreover, in some cases, this property can be enhanced significantly, where very high Curie temperatures of 1124.19 and 1173.78 K can be obtained for the 2Fe@MST system by doping with 1.0 and 0.5 holes per supercell, respectively. The easy magnetization axis and its strength can be also controlled effectively by carrier levels. Our calculations confirm the IMA-to-PMA switching for 2Fe@MST and 3Mn@MST systems, meanwhile the PMA is preserved in the remaining cases with the enhancement. In addition, charge carrier doping is also predicted to induce the transition from magnetic semiconductor to half-metallic behavior, and vice versa. Our results introduce effective approaches to functionalize the Janus MoSeTe monolayer towards spintronic applications, where the carrier-controlled properties may be essential for its selective applications in MRAMs fabrication and magnetic field sensing.

Charge carrier doping is an effective approach to enhance the ferromagnetism and tune the magnetic anisotropy of MoSeTe Janus monolayers doped with transition metals.graphic file with name d6ra05391b-ga.webp

1. Introduction

Since the discovery of graphene,1 increasing attention has been paid to exploring two-dimensional (2D) materials for diverse applications2–5 due to their intriguing mechanical, chemical, and physical properties.6,7 Particularly, transition metal dichalcogenides (TMDs) form an attractive 2D family with MX2 stoichiometry characterized by X–M–X atomic sandwiching. Because of their natural layered bulk structures, the TMD monolayer or few-layers can be fabricated by top-down exfoliation, which show novel properties induced by the reduced dimensionality.8,9 Moreover, bottom-up methods offer the scalable fabrication of high-quality 2D-TMDs due to the effectively controlled thickness, size, and chemical composition.10,11 They show versatile physical properties, including true metals (NbS2),12 semimetals (WTe2),13 and semiconductors (MoS214 and WS2).15 The discovery of this 2D family has led to significant advancements in diverse fields, such as photodetection,16 light emission,17 solar cell,18 field-effect transistors,19 energy production and storage,20 and catalysis,21 among others.

On the other hand, inspired by asymmetrically functionalized 2D materials (also known as Janus functionalization),22,23 Cheng et al.24 have proposed, for the first time, new Janus structures with good stability based on transition metal dichalcogenide monolayers MXY (M = Mo, W; and X, Y = S, Se, and Te). This work has provided important and useful theoretical guidance for future experimental studies on 2D TMDs. Consequently, the Janus MoSSe monolayer was realized experimentally in 2017 by Zhang et al.25 and later by Lu et al.26 using modified CVD methods. In the former case, top-layer S atoms of the CVD-grown MoS2 monolayer are replaced by hydrogen atoms through hydrogen plasma, which are further replaced by Se atoms through sublimation of Se powders at 350–450 °C to form the MoSSe monolayer. In the latter case, top-layer Se atoms of the CVD-MoSe2 monolayer are replaced fully by S atoms through a direct sulfurization reaction. Characterizations show that Janus monolayers retain the structural phase of the MoS2 and MoSe2 monolayers. Guided by these findings, more Janus TMD structures have been synthesized successfully, such as WSSe27 and NbSSe,28 among others. Along with experimental studies, theoretical calculations have been also widely employed to discover new 2D Janus TMD members. Particularly, various theoretical studies have demonstrated good stability, the semiconductor nature, and intriguing optoelectronic properties of the Janus MoSeTe monolayer, which are suitable for photocatalysis, solar cell, and thermoelectric applications.29–32 Very recently, the successful synthesis of 2H-MoSeTe monolayers has been reported by Zheng et al.,33 which is further confirmed to hold promising second-harmonic generation properties.

Spintronics or spin-based electronics is an emerging form of the next-generation electronics that explores the spin of electrons as an additional degree of freedom for data storage.34,35 So far, searching for new 2D materials with high spin polarization for spintronic applications has been a hot topic. Some 3d-transition-metal-containing 2D materials with intrinsic magnetism have been discovered, including Cr2Ge2Te6,36 Fe3GeTe2,37 CrI3,38 and VSe2,39 among others. However, their low Curie temperature poses a challenge for their practical applications. One of the most efficient ways to solve this is inducing magnetism in nonmagnetic 2D materials, where TMDs could serve as promising 2D platforms for spintronic applications because of their tunable chemical composition and properties. Experimentally, the substitution of Mn and Fe transition metals with doping levels up to 25% in 2D TMDs can be realized through wet chemical processes.40,41 Characterizations demonstrate high Curie ferromagnetism induced by doping. Shen et al.42 have prepared an Fe-doped MoSe2 monolayer with concentration between 0.93% and 6.10% using a one-pot mixed-salt-intermediated chemical vapor deposition (MSI-CVD) method. The room-temperature dilute magnetic semiconductor characteristic is confirmed for the prepared materials.

Recently, Cheng et al.43 have investigated the valleytronic properties of the MoSeTe monolayer induced by 3d transition metal dopants. However, the electronic and magnetic properties should be studied in more detail to explore their spintronic applications. Herein, effective magnetism engineering can be achieved by different approaches, such as defect engineering, atom substitution, and substitutional doping, among others. In this work, transition metals (TMs = Mn and Fe) doping is proposed to induce the magnetism and functionalize the Janus MoSeTe monolayer towards spintronic applications. We systematically investigate the electronic and magnetic properties of the MoSeTe monolayer upon doping with a single TM atom (1TM doping to form the 1TM@MST system), two TM atoms (2TM doping to form the 2TM@MST system), and three TM atoms (3TM doping to form the 3TM@MST system), including magnetism origin, magnetic anisotropy, band structure and projected density of states. Perpendicular magnetic anisotropy is preferred for Magnetoresistive Random Access Memory (MRAM) fabrication because of the high thermal stability, high storage density, low switching current, and excellent scalability,44 while in-plane magnetic anisotropy provides high magnetic sensitivity and low coercivity suitable for magnetic field sensing.45 Therefore, as the first criteria of screening, the theoretical demonstration of high spin polarization and magnetic anisotropy allow us to recommend new 2D materials for selective magnetic applications.

2. Computational details

Working within the framework of density functional theory (DFT)46 and implemented in the Vienna ab initio simulation package (VASP),47,48 the projector-augmented wave (PAW) approach is employed to perform spin-polarized first-principles calculations on the structural, electronic, and magnetic properties of the pristine and transition-metal-doped Janus MoSeTe monolayer (TM = Mn and Fe). The generalized gradient approximation with Perdew–Burke–Ernzerhof (GGAPBE) scheme is adopted to determine the exchange–correlation potential.49 Moreover, proper description of the highly correlated TM-3d electrons is achieved by means of the DFT+U method developed by Dudarev et al.,50 where an effective Hubbard parameter Ueff = U − J = 4.0 eV is used. This choice is consistent with previous studies on transition-metal-containing 2D materials to produce reliable results of electronic structures and magnetic properties.51,52 Moreover, the use of the same Ueff value facilitates the comparison between two TM impurities and ensures the methodological consistency throughout this work. Energy cutoff of 500 eV is set as an input to truncate the plane-wave basis set. In all calculations, the energy and residual forces are set to converge to 1 × 10−6 eV and 1 × 10−2 eV Å−1, respectively. To model the doping, a 4 × 4 × 1 supercell of the MoSeTe monolayer is generated, whose Brillouin zone is sampled with a 4 × 4 × 1 Monkhorst–Pack k-point grid.53 In the case of the monolayer unit cell, a 20 × 20 × 1 k-point mesh is constructed. All structure models contain a vacuum gap of at least 16 Å along the z-axis (monolayer structure is expanded in the xy-plane) to avoid the interactions by proximity of periodic monolayer images.

The TM-doped MoSeTe monolayer systems are modeled by substituting Mo atoms with TM atoms. Because of the large number of atoms (up to 48 atoms), phonon calculations (to verify the dynamical stability) and AIMD simulations (to examine the thermal stability) of the doped monolayer systems are computationally expensive. Therefore, as a first approximation, we calculate the formation energy and cohesive energy to check their chemical stability. Herein, the formation energy Ef is calculated as follows:

2. 1

where E[nTM@MST] and E[(n − 1)TM@MST] are the total energy of nTM- and (n − 1)TM-doped MoSeTe monolayer systems, respectively; µMo and µTM denote the chemical potential of Mo and TM atoms, respectively. To further check the structural–chemical stability of the nTM-doped MoSeTe monolayer systems, their cohesive energy Ec is computed using the following expression:

2. 2

Herein, E(Mo), E(Se), E(Te), and E(TM) are the total energy of an isolated Mo, Se, Te, and TM atom, respectively.

Magnetic anisotropy of the TM-doped MoSeTe monolayer systems is studied by calculating their magnetic anisotropy energy (MAE) values. This parameter is defined as follows:

MAE = E[100] − E[001] 3

where total system energies E[100] and E[001] are calculated using a two-step approach: (1) self-consistent calculations without spin–orbit coupling (SOC) to obtain the converged charge density with LREAL = .FALSE. followed by (2) non-self-consistent calculations with SOC that is switched on using the LSORBIT = .TRUE. tag (LNONCOLLINEAR = .TRUE. is automatically set) setting the easy magnetization direction along the [100] and [001] directions (using SAXIS = 1 0 0 and SAXIS = 0 0 1), respectively. In all calculations, a 4 × 4 × 1 supercell is employed, which is tested to provide good convergence (see Fig. S1 of the SI).

3. Results and discussion

3.1. Structural and electronic properties of the Janus MoSeTe monolayer

Fig. 1a shows a unit cell of the Janus MoSeTe monolayer in the 2H phase, which contains one formula unit with one Mo atom located between vertically aligned Se and Te atoms to form a Se–Mo–Te atomic sandwich. From the structural relaxation, the atomic structure of the Janus MoSeTe monolayer at equilibrium has the following parameters: (1) lattice constant a = 3.43 Å; (2) chemical bond lengths dMo–Se = 2.56 Å and dMo–Te = 2.72 Å; (3) interatomic angles ∠SeMoSe = 84.37°, ∠SeMoTe = 82.36°, and ∠TeMoTe = 78.29°; (4) monolayer thickness Δ = ΔSe–Mo + ΔMo–Te = 1.61 + 1.86 = 3.47 Å. The stability of the Janus MoSeTe monolayer is then studied as follows:

Fig. 1. (a) Unit cell, (b) 4 × 4 × 1 supercell before AIMD simulations, and (c) 4 × 4 × 1 supercell after AIMD simulations of the Janus MoSeTe monolayer.

Fig. 1

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• In order to check the dynamical stability, a 4 × 4 × 1 supercell is constructed to calculate phonon dispersion curves. Herein, phonon calculations are performed with the help of the PHONOPY code,54 based on the density functional perturbation theory (DFPT) method. From Fig. 2a, it can be seen that phonon spectra consist of three acoustic modes and six optical modes. Importantly, the former ones exhibit only positive frequencies, indicating that the Janus MoSeTe monolayer is dynamically stable.

Fig. 2. (a) Phonon dispersion curves and (b) fluctuation of temperature and energy in AIMD simulations at 300 K of the Janus MoSeTe monolayer.

Fig. 2

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• A 4 × 4 × 1 supercell is also used to carry out ab initio molecular dynamic (AIMD) simulations that help to verify the thermal stability of the Janus MoSeTe monolayer. Herein, the NVT ensemble (with constant number of particles, volume, and temperature) at 300 K is adopted in combination with the Nosé–Hoover thermostat.55,56 The time step is set to 2 fs for 2500 simulation steps, AIMD simulations last for a total time of 5 ps. For comparison, the initial and final atomic structures of the MoSeTe monolayer are displayed in Fig. 1b and c. Small displacements of Mo, Se, and Te atoms from their equilibrium sites when AIMD simulations are finished can be noted, where all the Mo–Se and Mo–Te chemical bonds are well preserved to maintain the initial structural configuration. In addition, Fig. 2b illustrates the fluctuation of temperature and energy during AIMD simulations, where one can see that the variation in these parameters is minimal without any drastic change. These results confirm that the Janus MoSeTe monolayer is thermally stable.

• By means of the stress–strain approach, independent elastic constants C11 and C12 of the Janus MoSeTe monolayer are calculated to check its mechanical stability. Herein, a series of small lattice deformations (from compression of −1.5% to tension of 1.5%) is applied to calculate the monolayer energy. Our calculations provide values of 96.592 and 22.045 N m−1 for the mentioned constants, respectively. Importantly, these values satisfy the following inequalities:57C11 > 0 and C11 > |C12|, which are also known as Born's criteria. Therefore, it can be concluded that the Janus MoSeTe monolayer is mechanically stable.

The band structure and projected density of states (PDOS) of the Janus MoSeTe monolayer are calculated to determine its electronic nature, while its chemical bonds are studied by computing the electron localization function (ELF). The direct-gap semiconductor nature of this 2D material is confirmed by the atom-projected band structure given in Fig. 3a, where both the highest point of the valence band and the lowest point of the conduction band are observed at the Γ point. The separation of these points is found to be 1.27 eV, representing the monolayer band gap that is in good agreement with previous studies.58 In the considered energy range, mainly Mo atoms contribute to the band structure formation, while chalcogen atoms make a smaller contribution. The PDOS spectra displayed in Fig. 4 indicate that the band structure originates mainly from electronic states belonging to Mo-4d, Se-4p, and Te-5p orbitals. Fig. 3b visualizes the electron localization function of the MoSeTe monolayer. Note that charge is centered mostly at chalcogen atoms, which is a result of their more electronegative nature in comparison with the Mo atom. In addition, Bader charge analysis shows that each Mo atom loses a charge quantity of 0.65e that is transferred to a Se atom (0.43e) and Te atom (0.22e).

Fig. 3. (a) Atom-projected band structure (the Fermi level is set to 0 eV) and (b) electron localization function (iso-surface value: 0.7e Å−3) of the Janus MoSeTe monolayer.

Fig. 3

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Fig. 4. Projected density of states (the Fermi level is set to 0 eV) of the Janus MoSeTe monolayer.

Fig. 4

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3.2. Effects of a single transition metal impurity

The effects of a single transition metal impurity on the MoSeTe monolayer’s electronic and magnetic properties are investigated in this part. We employ the notation 1TM@MST to refer to the doped systems (TM = Mn and Fe). As summarized in Table 1, the formation energy of the 1Mn@MST and 1Fe@MST systems is calculated to be 2.26 and 2.84 eV, respectively, which represents the energy that should be supplied to realize the single TM atom doping. These results suggest that Mn doping in the MoSeTe monolayer requires less energy than Fe doping. Moreover, negative cohesive energies of −4.55 and −4.58 eV per atom confirm good structural–chemical stability of the 1TM-doped MoSeTe monolayer systems once the doping processes are realized.

Table 1. Energy difference of spin coupling configurations ΔE (meV), formation energy Ef (eV per atom), cohesive energy Ec (eV per atom), total magnetic moment Mt (µB), magnetic anisotropy energy MAE (µeV), and spin-up/spin-down energy gap Eg (eV; M = metallic) of the doped MoSeTe monolayer systems.

ΔE E f E c M t MAE E g
1Mn- 2.26 −4.55 1.00 336.17 0.09/1.12
1Fe- 2.84 −4.58 2.00 141.56 1.17/M
2Mn- −222.15 1.80 −4.42 4.00 2896.77 0.02/0.60
2Fe- −63.72 2.38 −4.49 4.00 −496.50 M/0.64
3Mn- −126.85 1.69 −4.30 5.00 −561.05 M/1.16
3Fe- −84.91 2.03 −4.41 8.00 7339.59 M/1.05
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Fig. 5a and c show the charge density difference Δρ of the 1Mn@MST and 1Fe@MST systems, which is defined using: Δρ = ρ(1TM@MST) − ρ(MST) − ρ(1TM), where ρ(1TM@MST), ρ(MST), and ρ(1TM) denote the self-consistently calculated charge density of 1TM@MST, the MoSeTe monolayer, and single TM atom, respectively. The Δρ profile allows us to analyze qualitatively the electronic interactions between TM impurities and the host Janus MoSeTe monolayer. From the figures, it can be seen that aqua surfaces are centered mainly at TM sites, indicating the charge depletion from dopant atoms. Meanwhile, charge enrichment is observed around Se and Te atoms closest to the doping sites. These results evidence the charge displacement from Mn and Fe atoms to the host monolayer. Qualitatively, charge transfer values of 0.72e and 0.50e, respectively are found, as confirmed by Bader charge analysis. The performed spin-polarized calculations assert the appearance of magnetism in the Janus MoSeTe monolayer induced by Mn and Fe doping. In these cases, total magnetic moments of 1.00µB and 2.00µB, respectively, are obtained. The spin density in 1TM-doped MST systems is visualized in Fig. 5b and d, which is defined as the charge difference of spin states (ρ↑ − ρ↓). Since spin iso-surfaces are centered mainly at TM sites, we can conclude that the charge difference of spin states is produced mainly by TM impurities. In other words, TM impurities primarily originate the magnetic moment of 1TM@MST systems. Herein, the local magnetic moment of the Mn atom is calculated to be 3.44µB that is originated mainly from the d orbital (3.38µB), while a negligible contribution of only 0.03µB is obtained from each of the s and p orbitals. Similarly, the d orbital makes the main contribution of 2.77µB to the local value of the Fe atom (2.83µB), where each of the s and p orbitals provides only 0.03µB. In addition, our calculations provide positive MAE values of 336.17 and 141.56 µeV for the 1Mn@MST and 1Fe@MST systems, respectively. These results indicate the perpendicular magnetic anisotropy in the Janus MoSeTe monolayer induced by TM doping, suggesting an effective approach to make prospective 2D MoSeTe systems for magnetoresistive random-access memory (MRAMs) fabrication.

Fig. 5. Charge density difference (iso-surface value: 0.005e Å−3; aqua surface: charge depletion; yellow surface: charge enrichment) and spin density (iso-surface value: 0.02e Å−3) of the (a and b) 1Mn- and (c and d) 1Fe-doped MoSeTe monolayer.

Fig. 5

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Fig. 6 and 7 show the spin-polarized band structure and PDOS spectra of the 1Mn@MST and 1Fe@MST systems. From the figures, we can safely conclude that the electronic nature depends strongly on the contribution of the Mn-3d and Fe-3d orbitals since they originate mainly the mid-gap subbands in the MoSeTe monolayer forbidden energy region. To these subbands, smaller contributions from Se-px,y,z and Te-px,y,z states are also noted. Importantly, the Mn impurity induces the magnetic semiconductor nature in the Janus MoSeTe monolayer with spin-up and spin-down energy gaps of 0.09 and 1.12 eV, respectively. It is unlikely that half-metallicity is achieved by Fe doping. In this case, the spin-up state is a semiconductor with a band gap of 1.17 eV, while the spin-down state exhibits metallic character. These electronic properties of the 1TM@MST monolayer systems produce high spin polarization around the Fermi level, which is a highly desirable characteristic of spintronic materials. It is important to mention that the degree of spin polarization in the PDOS spectra demonstrates the key role of Mn-d and Fe-d orbitals in producing the system magnetism, the feature that is consistent with the analysis of orbital magnetic moments given above.

Fig. 6. (a) Spin-resolved band structure and (b) projected density of states (Mn impurity and its nearest neighboring Se and Te atoms) of the 1Mn-doped MoSeTe monolayer (the Fermi level is set to 0 eV).

Fig. 6

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Fig. 7. (a) Spin-resolved band structure and (b) projected density of states (Fe impurity and its nearest neighboring Se and Te atoms) of the 1Fe-doped MoSeTe monolayer (the Fermi level is set to 0 eV).

Fig. 7

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3.3. Effects of two transition metal impurities

To study the spin coupling, two TM atoms are doped into the MoSeTe monolayer lattice. Herein, the 2TM@MST notation is employed to denote the 2TM-doped systems. The stable magnetic phase is determined by calculating the difference energy defined by: ΔE = EFM − EAFM, where EFM and EAFM are system energies with the ferromagnetic (FM) phase simulated by the parallel spin configuration and the antiferromagnetic (AFM) phase modeled by antiparallel spin coupling of TM atoms, respectively. The spin coupling is visualized in Fig. 8 along with the energy of magnetic phase transition. Our calculations confirm the stability of the FM phase, where the energy difference is calculated to be 222.15 and 63.72 meV for the 2Mn@MST and 2Fe@MST systems, respectively. From the formation energy calculation, it is found that the formation of the 2Mn@MST system requires an energy of 1.80 eV, while a higher energy of 2.38 eV should be supplied for the 2Fe@MST system. Once formed, both systems have good structural–chemical stability that is confirmed by their negative Ec values of −4.42 and −4.49 eV per atom, respectively. Further, the Curie temperature TC of these systems is calculated using the mean-field approximation (MFA) as follows:

3.3. 4

where ΔE is defined above; kB is the Boltzmann constant; and N = 2 representing two TM atoms in the supercell. High Curie temperatures of 859.72 and 246.60 K are obtained for 2Mn@MST and 2Fe@MST systems, respectively, suggesting robust ferromagnetism in the Janus MoSeTe monolayer induced by transition metal impurities. It is important to mention that MFA generally overestimates the Curie temperature of materials because it neglects the thermal spin fluctuations and short-range correlations. Therefore an empirical relationship has been established to determine the lower limit of this parameter as follows:59TempiricalC = 0.51 × TMFAC. According to this relationship, the real Curie temperatures of the 2Mn@MST and 2Fe@MST systems are higher than 438.46 and 125.77 K, respectively. The 2Mn@MST system may hold greater potential, as it can work at high temperature above room temperature. Moreover, the large positive MAE value of 2896.77 µeV indicates its strong PMA, such that 2Mn doping can be introduced as a promising approach for MoSeTe monolayer functionalization towards MRAMs fabrication. Meanwhile, 2Fe doping can functionalize this 2D material for magnetic field sensing by inducing IMA as confirmed by the negative MAE value of −496.50 µeV.

Fig. 8. Spin density (iso-surface value: 0.02e Å−3; red surface: positive spin value; green surface: negative spin value) and energy of magnetic phase transition of the (a) 2Mn- and (b) 2Fe-doped MoSeTe monolayer.

Fig. 8

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Fig. 9 shows the spin-polarized band structures of the 2TM@MST systems, where mid-gap subbands formed by multiple energy curves are observed in both cases. The results assert the magnetic semiconductor nature of the 2Mn@MST systems with a small spin-up gap of 0.02 eV, while a higher value is obtained for the spin-down state (0.60 eV). It is unlikely that the 1Fe@MST system can be categorized as a 2D half-metallic material, exhibiting a metallic spin-up state and semiconductor spin-down state with an energy gap of 0.64 eV.

Fig. 9. Spin-resolved band structure (the Fermi level is set to 0 eV) of the (a) 2Mn- and (b) 2Fe-doped MoSeTe monolayer.

Fig. 9

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3.4. Effects of a triangular doping configuration of three transition metal impurities

Herein, a triangular doping configuration for the TM impurities in the MoSeTe monolayer lattice is investigated, where the doped systems are denoted by 3TM@MST. Firstly, we calculate the system energy when setting the parallel spin configuration and antiparallel spin coupling (one TM atom is antiparallely coupled with two other TM atoms). From the visualization given in Fig. 10, it can be concluded that the 3TM@MST systems are ferromagnetic 2D systems considering that the parallel spin coupling has lower energy. The energy difference is calculated to be 126.85 and 84.91 meV for the 3Mn@MST and 3Fe@MST system, respectively. From these values, the Curie temperature is predicted to be 327.27 and 219.07 K, respectively, using mean-field approximation. The real lower limit values of the Curie temperature are 166.91 and 111.73 K, respectively, which are determined by the empirical relationship. Moreover, the negative MAE value of −561.05 µeV indicates the IMA of the 3Mn@MST system that could be prospective for magnetic field sensing, meanwhile very strong PMA is confirmed for the 3Fe@MST systems by the large positive MAE value of 7339.59 µeV, endowing the prospect for MRAMs fabrication.

Fig. 10. Spin density (iso-surface value: 0.02e Å−3; red surface: positive spin value; green surface: negative spin value) and energy of the magnetic phase transition of the (a) 3Mn- and (b) 3Fe-doped MoSeTe monolayer.

Fig. 10

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The formation energy of the 3Mn@MST and 3Fe@MST systems is calculated to be 1.69 and 2.03 eV, respectively. Note that, similar to the previous cases of 1TM and 2TM doping, Mn doping in the Janus MoSeTe monolayer requires less energy than Fe doping. This feature can be attributed to the strong interactions of the Mn atom with its neighboring Se and Te atoms. Moreover, the triangular doping configuration is found to preserve good structural–chemical stability of the host monolayer considering the negative feature of the cohesive energy (−4.30 and −4.41 eV per atom, respectively).

The calculated spin-polarized band structures evidence the ferromagnetic half-metallicity induced by the three transition metal impurities, which are displayed in Fig. 11. From the figure, it can be seen the overlapping between energy curves and the Fermi level to generate the metallic spin-up state, while semiconductor character with a large energy gap is noted in the spin-down state. Specifically, the spin-down energy gap of the 3Mn@MST and 3Fe@MST systems is calculated to be 1.16 and 1.05 eV, respectively. The obtained results suggest the effectiveness of the triangular doping configuration to induce ferromagnetic half-metallicity in the Janus MoSeTe monolayer with high Curie temperature.

Fig. 11. Spin-resolved band structure (the Fermi level is set to 0 eV) of the (a) 3Mn- and (b) 3Fe-doped MoSeTe monolayer.

Fig. 11

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3.5. Effects of charge carrier doping

Now, charge carrier doping is proposed to further control the spin coupling and magnetic anisotropy of the 2TM@MST and 3TM@MST monolayer systems. Herein, 0.5 and 1.0 electron/hole are added in the supercell, which correspond to doping concentrations of 3.07 × 1013 and 6.14 × 1013 (cm−2), respectively. Herein, electron/hole doping is achieved by adding/removing valence electrons of the corresponding system, in which homogeneous compensating background charge is introduced (ρtotal(r) = ρion(r) + ρelectron + ρbackground, where the background charge has the opposite sign to the system charge). All the obtained results are listed in Table 2. For visualization, Fig. 12a shows the variation of ΔE energy difference between parallel and antiparallel spin configurations. Note that this parameter has negative values in all considered doping levels, suggesting the preservation of the ferromagnetism. Remembering that the more negative ΔE is, the higher the Curie temperature and the stronger the ferromagnetism will be. Therefore, we can conclude that the ferromagnetism in the 2Mn@MST system becomes slightly weaker with both hole and electron doping. Similar effects of charge carrier doping is observed for the 3Mn@MST system. Drastic ΔE reduction suggests significant enhancement of the ferromagnetism in the 2Fe@MST system, where a high Curie temperature up to 1173.78 K can be obtained with 0.5 holes per supercell. Electron doping also enhances the 2Fe@MST ferromagnetism but with weaker impact, where a Curie temperature of 546.97 K is obtained with 0.5 electrons per supercell. The values obtained using the empirical relationship are given in Table 2. In the case of the 3Fe@MST system, the ferromagnetism becomes weaker with electron doping, meanwhile hole doping leads to the enhancement of this property.

Table 2. Energy difference of parallel and antiparallel spin configurations ΔE (meV), Curie temperature TC (K), magnetic anisotropy energy MAE (µeV), and spin-up/spin-down energy gap Eg (eV; M = metallic) of 2TM- and 3TM-doped MoSeTe monolayer systems at different charge doping levels.

ΔE T MFA /TempiricalC MAE E g
2Mn-
−1e −180.36 697.99/355.97 2661.79 0.30/0.66
−0.5e −210.31 813.88/415.08 2668.14 M/0.64
0e −222.15 859.72/438.46 2896.77 0.02/0.60
+0.5e −207.82 804.28/410.18 2217.64 M/0.56
+1e −187.97 727.45/371.00 3143.44 M/M
 
3Mn-
−1e −119.70 308.83/157.50 −811.41 M/1.16
−0.5e −126.80 327.14/166.84 −1424.50 M/1.16
0e −126.85 327.27/166.91 −561.05 M/1.16
+0.5e −119.43 308.14/157.15 2256.73 M/1.15
+1e −112.08 289.16/147.47 5487.58 M/1.14
 
2Fe-
−1e −290.49 1124.19/573.34 1764.21 0.37/0.85
−0.5e −303.30 1173.78/598.63 2163.65 M/0.82
0e −63.72 246.60/125.77 −496.50 M/0.64
+0.5e −141.34 546.97/278.95 2202.56 M/0.76
+1e −99.35 384.50/196.10 1134.06 0.11/0.73
 
3Fe-
−1e −98.05 252.96/129.01 5537.70 M/1.05
−0.5e −97.29 251.01/128.02 5915.85 M/1.05
0e −84.91 219.07/111.73 7339.59 M/1.05
+0.5e −75.31 194.29/99.09 7790.27 M/1.04
+1e −73.23 188.93/96.35 6578.85 M/1.04
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Fig. 12. (a) Energy of magnetic phase transition and (b) magnetic anisotropy energy of the 2TM- and 3TM-doped MoSeTe monolayer at various carrier levels.

Fig. 12

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From the magnetic anisotropy energy plotted in Fig. 12b, one can see that charge carrier doping preserves the PMA of the 2Mn@MST and 3Fe@MST monolayer systems. Meanwhile the excess of both electron and hole induces the IMA-to-PMA switching in the 2Fe@MST system, making it suitable for MRAMs fabrication. The IMA-to-PMA transition is also induced in the 3Mn@MST system by electron doping, where a large MAE value up to 5487.58 µeV is obtained with 1.0 electron per supercell. Otherwise, hole doping makes the IMA of the 3Mn@MST system weaker as the MAE value becomes less negative. Results suggest charge carrier doping as an effective approach to control the easy magnetization axis and also its strength in TM-doped MoSeTe monolayer systems.

From the spin-dependent energy gaps given in Table 2, it can be seen that both hole and electron doping processes retain the half-metallicity of the 3Mn@MST and 3Fe@MST systems with negligible variation in the spin-down energy gap. Small (0.5) hole level and electron doping induce the transition from magnetic semiconductor to half-metallic behavior for the 2Mn@MST system. Otherwise, the opposite transition takes place in the 2Fe@MST system with 1.0 hole per supercell and 1.0 electron per supercell.

4. Conclusions

In summary, first-principles calculations have been performed to investigate systematically the electronic and magnetic properties of pristine and TM-doped Janus MoSeTe monolayer systems. Good stability of the MoSeTe monolayer has been confirmed, which also exhibits the direct-gap semiconductor characteristic that is regulated mainly by the Mo-d orbital. In the doped systems, charge transfer from TM impurities to the host monolayer is confirmed. Moreover, TM-3d electrons also produce significant magnetism and high spin polarization around the Fermi level in the MoSeTe monolayer, which are essential to open new functionalities. The ferromagnetism is also confirmed by the energetic favorability of the parallel spin coupling, where above-room-temperature Curie temperatures can be obtained. Depending on the doping configuration, either IMA or PMA have been confirmed to suggest selectively the applications of the doped systems in magnetic field sensing and MRAMs fabrication, respectively. As an important step, the adjustment of spin coupling and magnetic anisotropy is further studied by adding excess of charge carriers (holes and electrons) in the systems. Our calculations confirm that the ferromagnetism strength and Curie temperature can be effectively adjusted with considerable enhancement. Interestingly, the IMA-to-PMA switching can be induced, depending on the carrier concentration. In addition, the strength of the PMA can be also enhanced by the appropriate doping level. Our findings may pave a solid way to achieve effective magnetism engineering in the Janus MoSeTe monolayer, where the charge-carrier-controlled electronic and magnetic properties can make the doped systems more prospective for practical spintronic applications. This work can be used as useful theoretical guidance for future experimental investigations in developing new materials with high spin polarization to open new functionalities of 2D nonmagnetic materials.

Conflicts of 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.

Supplementary Material

RA-OLF-D6RA05391B-s001

Acknowledgments

We thank DGAPA-UNAM project IG101124. Calculations were performed in DGCTIC-UNAM Supercomputing Center (project LANCAD-UNAM-DGTIC-368).

Data availability

The data supporting this article are included within the main text or the supplementary information (SI). Additional data are available from the authors upon request. Supplementary information (SI) is available. See DOI: https://doi.org/10.1039/d6ra05391b.

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Associated Data

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Supplementary Materials

RA-OLF-D6RA05391B-s001
RA-OLF-D6RA05391B-s001.pdf (120.8KB, pdf)

Data Availability Statement

The data supporting this article are included within the main text or the supplementary information (SI). Additional data are available from the authors upon request. Supplementary information (SI) is available. See DOI: https://doi.org/10.1039/d6ra05391b.

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