Janus MoSSe/graphene heterostructures: Potential anodes for lithium-ion batteries

Lin, He; Lou, Nan; Yang, Dongdong; Jin, Rencheng; Huang, Yong

doi:10.1016/j.jallcom.2020.157215

Cited by 57 publications

(25 citation statements)

References 45 publications

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“…Considering the availability of a large number of 2D materials, a plethora of opportunities are possible to combine several 2D monolayers in a layer-by-layer fashion in one vertical stack to create a substantial variety of heterostructure materials. Different types of 2D bilayer vdW heterostructure materials provided unprecedented opportunities for the rational design of high-performance alkali ion battery anodes for energy storage applications. − However, the application of 2D van der Waals heterostructure made up of more than two layers, such as trilayer heterostructure, is still in its infancy. Because the family of 2D materials is expanding day by day, advanced hybrid materials consisting of three different monolayers could fulfill the increasing demand for modern electronic devices, and they will be advantageous in energy storage applications as well as other applications.…”

Section: Introductionmentioning

confidence: 99%

Two-Dimensional Graphene/BlueP/MoS₂ van der Waals Multilayer Heterostructure as a High-Performance Anode Material for LIBs

Barik

Pal

2021

J. Phys. Chem. C

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Stacking of monolayers in a layer-by-layer fashion is a convenient way of designing multilayer van der Waals (vdW) heterostructures that provide an additional range of flexibility and efficiently integrate the advantages of individual building monolayers. On the basis of first-principles DFT computation and molecular dynamics simulations, we have systematically studied the role of the graphene/blueP/MoS 2 van der Waals trilayer heterostructure for LIB applications. To check the stability of the trilayer heterostructure, the thermal and mechanical properties are calculated. The electronic structure of the pristine and lithiated heterostructure exhibits metallic behavior, indicating good electrical conductivity for the fast electron transport in the charge−discharge process. The Li adsorption energies on the heterostructure surfaces are much larger than those of the corresponding monolayers. The Li diffusion properties at various surfaces and interfaces of the graphene/blueP/ MoS 2 van der Waals trilayer heterostructure are very small and extremely beneficial for battery performance. Our results expose that the trilayer heterostructure has strong potential to be used as an electrical energy storage material for Li-ion batteries, displaying strong mechanical and thermal properties, high Li binding energy, short diffusion distances, and good electronic and ionic conductivity. The current study propels a new concept of the feasibility of trilayer heterostructure materials and techniques needed to implement this innovative class of heterostructure-based materials as anodes in Li-ion batteries.

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Section: Introductionmentioning

confidence: 99%

Two-Dimensional Graphene/BlueP/MoS₂ van der Waals Multilayer Heterostructure as a High-Performance Anode Material for LIBs

Barik

Pal

2021

J. Phys. Chem. C

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“…As a result, the optimal interlayer distance of black P/NP (3.20 Å) is within a typical distance of vdW heterostructures and could supply enough space for mass storage and metal-ion interaction. 28,31,32 The interface binding energy of E b was defined as: E b = E black P/NP -E black P -E NP , where E black P/NP , E black P , and E NP are the total energies of the black P/NP heterostructure, pristine black P, and NP monolayer, respectively. Accordingly, the interface binding energy of black P/NP is À4.05 eV.…”

Section: Geometry and Stability Of Black P/npmentioning

confidence: 99%

Black phosphorene/NP heterostructure as a novel anode material for Li/Na-ion batteries

Wang

Tian

et al. 2022

Phys. Chem. Chem. Phys.

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“…Another method of enhancing the storage capacity of Janus structures of battery applications is to heterostructure them with other layered materials. For example, Lin et al 49 reported that Janus MoSSe and graphene heterostructures can enhance the Li storage capacity to 560.59 mAh/g. Another study by Zhang et al 21 indicated that Janus SnSSe and graphene heterostructures could achieve Li storage capacities of up to 472.66 mAh/g.…”

Section: N N N E Mmentioning

confidence: 99%

Comprehensive Study of Lithium Adsorption and Diffusion on Janus Mo/WXY (X, Y = S, Se, Te) Using First-Principles and Machine Learning Approaches

Chaney

Ibrahim

Ersan

et al. 2021

ACS Appl. Mater. Interfaces

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The structural asymmetry of two-dimensional (2D) Janus transition-metal dichalcogenides (TMDs) produces internal dipole moments that result in interesting electronic properties. These properties differ from the regular (symmetric) TMD structures that the Janus structures are derived from. In this study, we, first, examine adsorption and diffusion of a single Li atom on regular MX2 and Janus MXY (M = Mo, W; XY = S, Se, Te) TMD structures at various concentrations using first-principles calculations within density functional theory. Lithium adsorption energy and mobility differ on the top and bottom sides of each Janus material. The correlation between Li adsorption energy, charge transfer, and bond lengths at different coverage densities is carefully examined. To gain more physical insight and prepare for future investigations into regular TMD and Janus materials, we applied a supervised machine learning (ML) model that uses clusterwise linear regression to predict the adsorption energies of Li on top of 2D TMDs. We developed a universal representation with a few descriptors that take into account the intrinsic dipole moment and the electronic structure of regular and Janus 2D layers, the side where the adsorption takes place, and the concentration dependence of adatom doping. This representation can easily be generalized to be used for other impurities and 2D layer combinations, including alloys as well. At last, we focus on analyzing these structures as possible anodes in battery applications. We conducted Li diffusion, open-circuit voltage, and storage capacity simulations. We report that lithium atoms are found to easily migrate between transition-metal (Mo, W) top sites for each considered case, and in these respects, many of the examined Janus materials are comparable or superior to graphene and regular TMDs. In addition, we report that the side with higher electronegative chalcogen atoms is suitable for Li adsorption and only MoSSe and MoSeTe can be suitable for full coverage of Li atoms on the surface. Bilayer Li adsorption was hindered due to negative open-circuit voltage. Bilayer Janus structures are better suited for battery applications due to less volumetric expansion/contraction during the discharge/charge process and having higher storage capacity. Janus monolayers undergo a transition from semiconducting to metallic upon adsorption of a single Li ion, which would improve anode conductivity. The results imply that the examined Janus structures should perform well as electrodes in Li-ion batteries.

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Janus MoSSe/graphene heterostructures: Potential anodes for lithium-ion batteries

Cited by 57 publications

References 45 publications

Two-Dimensional Graphene/BlueP/MoS₂ van der Waals Multilayer Heterostructure as a High-Performance Anode Material for LIBs

Two-Dimensional Graphene/BlueP/MoS₂ van der Waals Multilayer Heterostructure as a High-Performance Anode Material for LIBs

Black phosphorene/NP heterostructure as a novel anode material for Li/Na-ion batteries

Comprehensive Study of Lithium Adsorption and Diffusion on Janus Mo/WXY (X, Y = S, Se, Te) Using First-Principles and Machine Learning Approaches

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Janus MoSSe/graphene heterostructures: Potential anodes for lithium-ion batteries

Cited by 57 publications

References 45 publications

Two-Dimensional Graphene/BlueP/MoS2 van der Waals Multilayer Heterostructure as a High-Performance Anode Material for LIBs

Two-Dimensional Graphene/BlueP/MoS2 van der Waals Multilayer Heterostructure as a High-Performance Anode Material for LIBs

Black phosphorene/NP heterostructure as a novel anode material for Li/Na-ion batteries

Comprehensive Study of Lithium Adsorption and Diffusion on Janus Mo/WXY (X, Y = S, Se, Te) Using First-Principles and Machine Learning Approaches

Contact Info

Product

Resources

About

Two-Dimensional Graphene/BlueP/MoS₂ van der Waals Multilayer Heterostructure as a High-Performance Anode Material for LIBs

Two-Dimensional Graphene/BlueP/MoS₂ van der Waals Multilayer Heterostructure as a High-Performance Anode Material for LIBs