Half-metals and half-semiconductors in a transition metal doped SnSe<sub>2</sub> monolayer: a first-principles study

Wu, Xuming; Han, Jiangchao; Feng, Yansong; Li, Guanpeng; Wang, Cong; Ding, Guangqian; Gao, Guoying

doi:10.1039/c7ra07648g

Cited by 44 publications

(15 citation statements)

References 32 publications

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“…From Table , one can see that the formation energies under the S‐rich environment for M ‐doped systems are negative and lower than those under the Sn‐rich environment, which suggests the relatively easier incorporation of Ti, V, Mo, W, and Re into monolayer SnS 2 under the S‐rich environment. Similar growth environment dependency has been reported in the transition‐metal‐doped SnSe 2 and SnS and Zn‐doped SnS 2 . Our results exhibit that it might not be easy to realize Co‐doped monolayer SnS 2 because of positive formation energy under both the Sn‐ and S‐rich environments.…”

Section: Resultssupporting

confidence: 85%

Vacancy‐ and doping‐dependent electronic and magnetic properties of monolayer SnS₂

2019

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We have performed first‐principles calculations to investigate the formation and migration of vacancies and doping with M (M = Ti, V, Co, Mo, W, Re) at the Sn sites and X (X = O, Se, Te) at the S sites in monolayer SnS2. We find that the formation energies for S vacancy under both Sn‐ and S‐rich environments are lower than those for Sn vacancy, indicating that the vacancies at the S sites are likely to be formed during the synthesis. Reducing the possibility of vacancy cluster formation, both the vacancies at the Sn and S sites remain robust due to high migration barrier. Additionally, SnS2 with the vacancies at the Sn sites induces magnetic ground states with a magnetic moment of 4.00 μB. Both the Sn‐ and S‐sites vacancies preserve the semiconducting nature of pristine SnS2 with band gaps of 2.47 eV and 0.30 eV, respectively. Furthermore, we find that the dopants Ti, V, Mo, W, Re can be easily incorporated at the Sn sites in monolayer SnS2 due to the low formation energies under the S‐rich environment. However, Co may not be easily incorporated into SnS2. The doping with M at the Sn sites induces magnetic ground states in non‐magnetic SnS2. Additionally, a long‐range magnetic ordering is observed in SnS2 doped with V, Co, and Mo. In contrast, easy incorporation of O, Se, and Te at the S sites under the Sn‐rich environment has been observed while the semiconducting nature of SnS2 preserves with small band gaps.

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Section: Resultssupporting

confidence: 85%

Vacancy‐ and doping‐dependent electronic and magnetic properties of monolayer SnS₂

2019

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“…The Ni configuration with eight 3d electrons may contribute to this exception. A previous study has indicated that an equal distribution of Ni 3d electrons to both spin channels results in no magnetic improvement 4 . Ni 3d PDOS, as shown in Figure 6 (d), also reveals a similar contribution between the spin up and spin down channels for the occupied states while the spin down channels are almost empty for the occupied states of Ti-, V-, and Mn-doped VI 3 materials.…”

Section: A Pristine VI 3 Calculationsmentioning

confidence: 98%

“…For next generation semiconductor applications, effective spintronics materials must have an ordered spin structure and full spin polarization. Half-semiconductors (HSC), bipolar magnetic semiconductor (BMS), and half-metallic semiconductors (HMS), also known as spin gapless semiconductors (SGS) 4,5 , meet this criteria well because they can intrinsically provide single spin channel electrons with spin polarization reaching 100% 5 . As shown in Figure 1, HMSs have one conducting spin channel and one semiconducting spin channel.…”

Section: Introductionmentioning

confidence: 99%

Tuning the Magnetic and Electronic Properties of Monolayer VI3 by 3d Transition Metal Doping: A First-Principles Study

Sun,

Luo

2021

Preprint

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Two-dimensional materials with robust magnetism have drawn immense attention for their promising application in spintronics. Recently, intrinsic ferromagnetic vanadium triiodide (VI 3 ) has been synthesized experimentally. To enhance its spintronics property, we modified VI 3 by interstitial doping with 3d transition metals and used first-principles calculations to investigate the geometric structure, binding energy, electronic property, and magnetism of pristine VI 3 and 3d TM-doped VI 3 monolayer. Among eight transition metal (Sc-, Ti-, V-, Cr-, Mn-, Fe-, Co-, and Ni-) doped VI 3 materials, four of them (Ti-, V-, Mn-, and Ni-doped VI 3 ) show robust magnetism with full spin polarization near the Fermi energy. Furthermore, our research demonstrates that Tidoped VI 3 results in half-metallic semiconductor properties (HMS), while V-or Ni-doped VI 3 results in half-semiconductor properties (HSC). Surprisingly, Mn-doped VI 3 exhibits an unusual bipolar magnetic semiconductor property (BMS). This unique combination of strong ferromagnetism and 100% spin polarization with a half-metallic, half-semiconductor, or bipolar semiconductor property renders 3dTM-doped VI 3 as potential candidates for next generation semiconductor spintronics applications. These spin polarized materials will be extremely useful for spin-current generation and other spintronic applications.

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“…The search for half-metallic materials (De Groot et al, 1983;Pickett and Moodera, 2001;Elfimov et al, 2002;Kusakabe et al, 2004;Zhang et al, 2018) with 100% spin-polarization (P) (Žutic et al, 2004) is a hot research topic in next-generation spintronics (Li and Yang, 2016). Half-metallic materials (Ding and Wang, 2016;Hu et al, 2017;Wang et al, 2017;Wu et al, 2017;Bhattacharyya et al, 2018;Du et al, 2019;Huang et al, 2019;Wang et al, 2019;Zhang et al, 2019) are so called owing to their unique electronic band structures in both spin channels: the bands in one spin channel exhibit a metallic property, whereas those in the other spin channel have semiconducting or insulating behaviors. Therefore, based on the formula: P = n↑(E F )−n↓(E F )…”

Section: Introductionmentioning

confidence: 99%

Hypothetical P63/mmc-Type CsCrCl3 Ferromagnet: Half-Metallic Property and Nodal Surface State

2020

Front. Mater.

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This work focuses on the electronic, magnetic, and half-metallic behaviors and interesting surface state of a hypothetical CsCrCl 3 ferromagnet with a P6 3 /mmc space group, investigated using the spin-polarized generalized gradient approach (GGA) and spin-polarized GGA plus Hubbard U correction within the framework of density functional theory. The calculated total magnetic moment of P6 3 /mmc CsCrCl 3 is ∼7.397 µ B , and the main contribution to the total magnetism is from the Cr atoms. Based on the obtained spin-polarized band structures, we confirm that this hypothetical CsCrCl 3 ferromagnet is a half-metal with 100% spin-polarization. Without spin-orbit coupling, i.e., when the spin and orbit degrees of freedom are dependent, we found an interesting nodal surface state at the k z = π plane due to the P6 3 /mmc type lattice structure having a twofold screw axis S 2z. Our study provides strong evidence that a protected nodal surface state can be achieved in magnetic materials.

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Half-metals and half-semiconductors in a transition metal doped SnSe₂ monolayer: a first-principles study

Abstract: Recently, a new two-dimensional (2D) semiconductor SnSe2 monolayer has been grown by molecular beam epitaxy, and weak ferromagnetic behavior above room temperature in Mn-doped SnSe2 thin films was also observed experimentally.

Cited by 44 publications

References 32 publications

Vacancy‐ and doping‐dependent electronic and magnetic properties of monolayer SnS₂

Vacancy‐ and doping‐dependent electronic and magnetic properties of monolayer SnS₂

Tuning the Magnetic and Electronic Properties of Monolayer VI3 by 3d Transition Metal Doping: A First-Principles Study

Hypothetical P63/mmc-Type CsCrCl3 Ferromagnet: Half-Metallic Property and Nodal Surface State

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Half-metals and half-semiconductors in a transition metal doped SnSe2 monolayer: a first-principles study

Abstract: Recently, a new two-dimensional (2D) semiconductor SnSe2 monolayer has been grown by molecular beam epitaxy, and weak ferromagnetic behavior above room temperature in Mn-doped SnSe2 thin films was also observed experimentally.

Cited by 44 publications

References 32 publications

Vacancy‐ and doping‐dependent electronic and magnetic properties of monolayer SnS2

Vacancy‐ and doping‐dependent electronic and magnetic properties of monolayer SnS2

Tuning the Magnetic and Electronic Properties of Monolayer VI3 by 3d Transition Metal Doping: A First-Principles Study

Hypothetical P63/mmc-Type CsCrCl3 Ferromagnet: Half-Metallic Property and Nodal Surface State

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Half-metals and half-semiconductors in a transition metal doped SnSe₂ monolayer: a first-principles study

Vacancy‐ and doping‐dependent electronic and magnetic properties of monolayer SnS₂

Vacancy‐ and doping‐dependent electronic and magnetic properties of monolayer SnS₂