Strain induced modulation to the magnetism of antisite defects doped monolayer MoS2

Zheng, Huiling; Yang, Baishun; Wang, Hongxia; Chen, Zeyu; Yan, Yu

doi:10.1016/j.jmmm.2015.03.062

Cited by 16 publications

(14 citation statements)

References 54 publications

(63 reference statements)

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“…Just to mention a very few examples, sulfur vacancies were shown to induce localized states 40 that enhance optical absorption 41 , lead to electronic transport via hopping in the low carrier density regime 42 , promote catalytic activity 43 and degrade thermal conductivity 44 . Under strain both Mo and S vacancies are expected to induce magnetism 45 and similar predictions were also reported for metal adatoms and antisite defects [46][47][48] , whereas a proper vacancy functionalization can lead to giant magnetocrystalline anisostropy 49 . Magnetic ordering was also experimentally observed in MoS 2 at room temperature upon proton irradiation, and its origin attributed to the defect formation 49 .…”

Section: Introductionsupporting

confidence: 72%

Point defects in the 1T′ and 2H phases of single-layer MoS2 : A comparative first-principles study

Pizzochero

Yazyev

2017

Phys. Rev. B

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The metastable 1T' phase of layered transition metal dichalcogenides has recently attracted considerable interest due to electronic properties, possible topological electronic phases and catalytic activity. We report a comprehensive theoretical investigation of intrinsic point defects in the 1T' crystalline phase of single-layer molybdenum disulfide (1T' -MoS2), and provide comparison to the well-studied semiconducting 2H phase. Based on density functional theory calculations, we explore a large number of configurations of vacancy, adatom and antisite defects and analyse their atomic structure, thermodynamic stability, electronic and magnetic properties. The emerging picture suggests that, under thermodynamic equilibrium, 1T' -MoS2 is more prone to hosting lattice imperfections than the 2H phase. More specifically, our findings reveal that the S atoms that are closer to the Mo atomic plane are the most reactive sites. Similarly to the 2H phase, S vacancies and adatoms in 1T' -MoS2 are very likely to occur while Mo adatoms and antisites induce local magnetic moments. Contrary to the 2H phase, Mo vacancies in 1T' -MoS2 are expected to be an abundant defect due to the structural relaxation that plays a major role in lowering the defect formation energy. Overall, our study predicts that the realization of high-quality flakes of 1T' -MoS2 should be carried out under very careful laboratory conditions but at the same time the facile defects introduction can be exploited to tailor physical and chemical properties of this polymorph. arXiv:1804.04575v1 [cond-mat.mtrl-sci]

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Section: Introductionsupporting

confidence: 72%

Point defects in the 1T′ and 2H phases of single-layer MoS2 : A comparative first-principles study

Pizzochero

Yazyev

2017

Phys. Rev. B

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“…In many of the above studies, it was found that strain is not only useful in stabilizing atoms and molecules adsorbed on the 2D materials, it is also effective in tuning the magnetic properties of these 2D materials . Besides examples already mentioned above, Xu et al found, based on first‐principles calculations, that a moderate biaxial tensile strain (4%) is able to change pristine NbSe 2 and NbS 2 from the AFM ground state to the FM state.…”

Section: Spin Generationmentioning

confidence: 95%

“…Certain types of vacancies in other TMDs such as SnS 2 and ZrS 2 were found to have similar properties. In addition to vacancies, antisite defects in MoS 2 can also be made magnetic by an external strain of >8% . Experimentally, Cai et al successfully demonstrated room temperature ferromagnetism in MoS 2 nanosheet by incorporating 1 T phase of MoS 2 into 2H‐MoS 2 nanosheet host .…”

Section: Spin Generationmentioning

confidence: 99%

“…In addition to vacancies, antisite defects in MoS 2 can also be made magnetic by an external strain of >8%. 270 Experimentally, Cai et al successfully demonstrated room temperature ferromagnetism in MoS 2 nanosheet by incorporating 1 T phase of MoS 2 into 2H-MoS 2 nanosheet host. 271 Based on results of EPR experiment and firstprinciples calculations, they attributed the robust ferromagnetism to the exchange interactions between sulfur vacancies and Mo 4+ ions.…”

Section: Defects and Doping-induced Magnetism In Other 2d Materialsmentioning

confidence: 99%

“…In many of the above studies, it was found that strain is not only useful in stabilizing atoms and molecules adsorbed on the 2D materials, 367,368 it is also effective in tuning the magnetic properties of these 2D materials. 187,214,256,259,261,262,265,266,270,273,289,295,315,362,[369][370][371][372][373][374] Besides examples already mentioned above, Xu et al 375 found, based on first-principles calculations, that a moderate biaxial tensile strain (4%) is able to change pristine NbSe 2 and NbS 2 from the AFM ground state to the FM state. Similar strain switching effect was found in TaS 2 and TaSe 2 (from Pauliparamagnetic phase to FM phase at 5% of strain) and TaTe 2 (from AFM to FM at 2%), 258 but not in VSe 2 and VS 2 which have similar AFM spin configuration as NbSe 2 and NbS 2 .…”

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confidence: 93%

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Spintronics holds the promise for future information technologies. Devices based on manipulation of spin are most likely to replace the current silicon complementary metal‐oxide semiconductor devices that are based on manipulation of charge. The challenge is to identify or design materials that can be used to generate, detect, and manipulate spin. Since the successful isolation of graphene and other two‐dimensional (2D) materials, there has been a strong focus on spintronics based on 2D materials due to their attractive properties, and much progress has been made, both theoretically and experimentally. Here, we summarize recent developments in spintronics based on 2D materials. We focus mainly on materials of truly 2D nature, that is, atomic crystal layers such as graphene, phosphorene, monolayer transition metal dichalcogenides, and others, but also highlight current research foci in heterostructures or interfaces. In particular, we emphasize roles played by computation based on first‐principles methods which has contributed significantly in the designs of spintronic materials and devices. We also highlight challenges and suggest possible directions for further studies. WIREs Comput Mol Sci 2017, 7:e1313. doi: 10.1002/wcms.1313 This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Density Functional Theory

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Refractory‐Metal‐Based Chalcogenides for Energy

Özel

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et al. 2022

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When it is asked, “where can refractory metals be used?,” the possible shortest answer is, “where cannot they be used?” The uses of refractory‐metal‐based compounds in research and industry are too many to be enumerated; nevertheless, some outstanding examples are briefly mentioned here. Essentially, chalcogenide forms of refractory metals are preferred in the fabrication of high‐performance structures. Therefore, expanding the current studies that usually focus on tungsten‐ and molybdenum‐based structures to other materials may open new opportunities. Moreover, research on ternary and quaternary structures can also be a keystone in creating high‐performance products. The rationale of the present review is to give a brief overview of the recent history of refractory‐metal‐based chalcogenides (RMCs). Initially, the framework is confined to the general design and approaches for the synthesis of refractory metal chalcogenides. The assay is continued by extending with characteristic features of materials from crystalline properties to thermoelectric attributes and examining device fabrication processes. Taken together, the device fabrication part where RMCs are mainly used is extensively focused upon. Finally, outlook and future perspectives are given on the design and construction of RMCs to enable future inspiration and innovation.

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Strain induced modulation to the magnetism of antisite defects doped monolayer MoS2

Cited by 16 publications

References 54 publications

Point defects in the 1T′ and 2H phases of single-layer MoS2 : A comparative first-principles study

Point defects in the 1T′ and 2H phases of single-layer MoS2 : A comparative first-principles study

Prospects of spintronics based on 2D materials

Refractory‐Metal‐Based Chalcogenides for Energy

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