Introducing Magnetism into 2D Nonmagnetic Inorganic Layered Crystals: A Brief Review from First-Principles Aspects

Shi, Xinying; Huang, Zujian; Huttula, Marko; Li, Taohai; Li, Suya; Wang, Xiao; Luo, Yuxiang; Zhang, Meng; Cao, Wei

doi:10.3390/cryst8010024

Cited by 18 publications

(9 citation statements)

References 135 publications

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“…In general, pristine TMDs and their HSs could act as suitable platforms for a tunable RKKY interaction, since they can reach conductive character 74,75 and provide stable hosts for magnetic impurities. [40][41][42][43][44][45][46][47] The RKKY interaction is typically a combination of an oscillatory function and an envelope decaying usually with a power related to the dimensionality of the host system, with a prefactor that depends on the density of states at the Fermi level. The interaction can then be written as ∝ cos (2k F r)/r d , where r is the distance between impurities, k F is the Fermi momentum and d is the dimensionality of the host electron system.…”

Section: D Platform Hostmentioning

confidence: 99%

“…The bare couplings between localized and itinerant magnetic moments are set to J = 10 meV, in agreement with suggested exchange values between TMD and magnetic impurities. 41 Additionally, we select midgap Fermi levels to reach states where the interfacial wave function is strong, such as E F = 0.845 eV for the zigzag [Fig. 2(a)], and E F = 0.799 eV for the armchair interfacial states [ Fig.…”

Section: D Platform Hostmentioning

confidence: 99%

“…[37][38][39] It is important to note that magnetic impurities in TMDs are expected to be stable when hybridized in different scenarios. 40,41 Moreover, substitutional Mn, [42][43][44][45] Cr 44 and Co 46,47 impurities have been recently incorporated into MoS 2 flakes. Here we find that the complex spin and orbital texture of the interfacial states results in anisotropic and sizable non-collinear (Dzyaloshinskii-Moriya) effective exchange interactions between the magnetic impurities placed along the interface.…”

Section: Introductionmentioning

confidence: 99%

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Lateral interfaces of transition metal dichalcogenides: A stable tunable one-dimensional physics platform

2019

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We study in-plane lateral heterostructures of commensurate transition-metal dichalcogenides, such as MoS2-WS2 and MoSe2-WSe2, and find interfacial and edge states that are highly localized to these regions of the heterostructure. These are one-dimensional (1D) in nature, lying within the bandgap of the bulk structure and exhibiting complex orbital and spin structure. We describe such heteroribbons with a three-orbital tight-binding model that uses first principles and experimental parameters as input, allowing us to model realistic systems. Analytical modeling for the 1D interfacial bands results in long-range hoppings due to the hybridization along the interface, with strong spin-orbit couplings. We further explore the Ruderman-Kittel-Kasuya-Yosida indirect interaction between magnetic impurities located at the interface. The unusual features of the interface states result in effective long-range exchange non-collinear interactions between impurities. These results suggest that transition-metal dichalcogenide interfaces could serve as stable, tunable 1D platform with unique properties for possible use in exploring Majorana fermions, plasma excitations and spintronics applications.

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Section: D Platform Hostmentioning

confidence: 99%

Section: D Platform Hostmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Lateral interfaces of transition metal dichalcogenides: A stable tunable one-dimensional physics platform

2019

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“…However, the unavoidable defects associated with material synthesis bring substantial impacts, either beneficial or detrimental, on the physical, chemical, and electronic properties of the low dimensional materials . Several works have been concentrated on the structural and electronic properties of point defects in free‐standing silicene .…”

Section: Introductionmentioning

confidence: 99%

First‐principles studies of lithium adsorption and diffusion on silicene with grain boundaries

Wang

Liu

Huttula

et al. 2019

Int J of Quantum Chemistry

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As a close relative to graphene, silicene is advanced in high lithium capacity, yet attracting various manipulation strategies to promote its role in energy storage. Following grain boundary (GB) engineering route as widely used in graphene studies, in this work, first-principles calculations were performed to investigate adsorption and diffusion behaviors of lithium on silicene with GBs of 4j8 or 5j5j8 defects. In both GB forms, donation of the Li 2s electron to the GBs significantly increases the Li adsorption energy, whereas small energy barriers facilitate the Li migration on the silicene surface. Furthermore, the large hole of GB(4-8) also permits easy penetration of the Li ions through the defective silicene sieve. These important features demonstrate GBs are beneficial for enhancing capacity and charge speed of the Li batteries.Thus, superior anodes made of silicene with GBs are expected to serve a key solution for future energy storages. K E Y W O R D S first-principles simulations, grain boundary, lithium adsorption and diffusion, silicene 1 | INTRODUCTION The rechargeable lithium ion batteries (LIBs) are the predominant energy reservoirs in electric vehicles and portable electronics.However, future batteries require smaller LIB dimensions, lighter weights, along with higher energy densities. To meet these stringent requirements, extensive researches have been emphasized on explorations of the advanced electrode materials which can provide high charge capacity, long cyclic stability, high-rate capability, and safety. [1][2][3] Graphene and oxidized graphene have been found with higher capacities of 600 to 1000 mAh/g [4,5] than the bulk counterpart of graphite (372 mAh/g). [6] In analogy to these organic monolayers, other two-dimensional (2D) materials were also studied and considered as important candidates for the LIBs anodes. So far, explorations have been searched within naturally occurring species as graphdiyne, [7] molybdenum disulfide (MoS 2 ), [8] boron carbon nitride nanosheets, [9] and so on.The synthetic monolayers may also act as anode materials for Li storage. Recently, silicene, the silicon monolayer, has been synthesized on various metal substrates such as Ag, Ir, and ZrB 2 . [10][11][12][13] Preliminary results have shown that high Li capacity is feasible on nanostructured silicon (eg, silicon nanowires, [14,15] nanoparticles [16] ) but with small volume deformations of the matrices. Thus, silicene is also expected to be a good candidate for LIB electrodes because of its nature of low-dimensional silicon and structural similarity to graphene. In fact, theoretical studies have indicated that the binding energy between Li and silicene is 2.2 eV per Li atom and the barriers for Li diffusion are less than 0.6 eV, [17,18] much

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“…Featured with high hostability and tunable electronic and magnetic properties [5,6], MoS2 emerges as a promising candidate for semiconductor industry. Ni nanoparticles are bonded with MoS2 edges thanks to the Au interfacial layer.…”

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confidence: 99%

Quantification of Bonded Ni Atoms for M-M0S2 Metallic Contact through X-ray Photoemission Electron Microscopy

et al. 2018

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Metal-semiconductor (M/S) contacts are crucial for the performance of micro-or nano-scale electronic devices. Due to the work function difference between the metal and semiconductor as well as the Fermi level pinning effect, it is challenging to connect metal electrodes to semiconductors with good electrical contacts [1]. Conventional M/S contacts suffer from Schottky barriers, leaving high contact resistance and non-linear current-voltage relationships. Aiming at minimizing Schottky barriers, reducing contact resistance and constructing ohmic M/S contacts, researchers have adopted various strategies, e.g., tuning surface phase states [2], inserting monolayer graphene buffer in the M/S interface [3], etc. These methods rely on sophisticated preparation processes, unavailable for wide applications.Based on a recently proposed fabrication strategy, we successfully achieved a low resistance Ni-MoS2 contact [4]. Featured with high hostability and tunable electronic and magnetic properties [5,6], MoS2 emerges as a promising candidate for semiconductor industry. Ni nanoparticles are bonded with MoS2 edges thanks to the Au interfacial layer. Figure 1a shows a typical contact interface, where Au atoms are present either in the form of nanocrystals or Ni-Au-MoS2 alloy. Au atoms help to stabilize the interface structure, which has been confirmed by first-principles calculations (see Fig. 1b). While the charge transfer between Ni, Au and S atoms is responsible for chemical bonding at the interface, the amount of Ni atoms participating in the bonding to the host is not known. Spectroscopic determinations at nanoregions are therefore needed to distinguish chemically bonded guest Ni and evaluate its quantity.Here we report a detailed quantification work on determining effective Ni atoms involved in the bonding formation. Employing synchrotron radiation based X-ray photoemission electron microscopy (XPEEM), we are able to focus on selected nano-regions and collect local X-ray absorption spectra (XAS). To compensate for the relatively low spatial resolution of the XPEEM, scanning electron microscopy (SEM) investigation was carried out first (Fig. 2a). Two interfaces marked with dashed rectangles were studied. In each of the interfaces, a sequence of acentric circular regions of Ni nanoparticles with diameters of 25, 50, 75, 100 and 150 nm were probed within XPEEM field of view (Fig. 2b). Here we use the distance to interface to describe these nano-regions with certain diameters. With increasing distance, more Ni atoms far from the Ni-MoS2 interface are included.XAS spectra of Ni 2p L2,3 edges were collected with photon energies from 845 eV to 875 eV. The inset in Fig. 2c shows the spectrum obtained at interface 1 with a distance of 50 nm. Ni 2p3/2 and 2p1/2 features are identified corresponding to the 2p 6 3d 8  2p 5 3d 9 transition, and both of them split into two components. In addition, the peak at ~861 eV is attributed to Ni-S bonding in confined spaces, different

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Introducing Magnetism into 2D Nonmagnetic Inorganic Layered Crystals: A Brief Review from First-Principles Aspects

Cited by 18 publications

References 135 publications

Lateral interfaces of transition metal dichalcogenides: A stable tunable one-dimensional physics platform

Lateral interfaces of transition metal dichalcogenides: A stable tunable one-dimensional physics platform

First‐principles studies of lithium adsorption and diffusion on silicene with grain boundaries

Quantification of Bonded Ni Atoms for M-M0S2 Metallic Contact through X-ray Photoemission Electron Microscopy

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