Enhanced Li Adsorption and Diffusion on MoS<sub>2</sub> Zigzag Nanoribbons by Edge Effects: A Computational Study

Li, Yafei; Wu, Dihua; Zhou, Zhen; Cabrera, Carlos R.; Chen, Zhongfang

doi:10.1021/jz300792n

Cited by 408 publications

(305 citation statements)

References 76 publications

Supporting

Mentioning

269

Contrasting

Order By: Relevance

“…By mechanical [4,5] and chemical [6][7][8] exfoliation materials with one or few atomic layers, such as BN, MoS 2 , and WSe 2 , can be obtained from weakly bonded layered compounds. The electronic properties range from zero gap semimetallic graphene over semiconductors with considerable band gaps (e.g., MoS 2 ) to the wideband gap insulator BN.…”

Section: Introductionmentioning

confidence: 99%

Two-dimensional square ternary Cu2MX4(M= Mo, W;X= S, Se) monolayers and nanoribbons predicted from d

Gan

Schwingenschlögl

2014

Phys. Rev. B

View full text Add to dashboard Cite

Two-dimensional (2D) materials often adopt a hexagonal lattice. We report on a class of 2D materials, Cu 2 MX 4 (M = Mo, W; X = S, Se), that has a square lattice. Up to three monolayers, the systems are kinetically stable. All of them are semiconductors with band gaps from 2.03 to 2.48 eV. Specifically, the states giving rise to the valence band maximum are confined to the Cu and X atoms, while those giving rise to the conduction band minimum are confined to the M atoms, suggesting that spontaneous charge separation occurs. The semiconductive nature makes the materials promising for transistors, optoelectronics, and solar energy conversion. Moreover, the ferromagnetism on the edges of square Cu 2 MX 4 nanoribbons opens applications in spintronics.

show abstract

Section: Introductionmentioning

confidence: 99%

Two-dimensional square ternary Cu2MX4(M= Mo, W;X= S, Se) monolayers and nanoribbons predicted from d

Gan

Schwingenschlögl

2014

Phys. Rev. B

View full text Add to dashboard Cite

show abstract

“…Adsorption of atoms on the MoS 2 monolayer has been studied in literature [39,52]. by the reversible capacity and operating voltage, which are determined by the chemistry of the electrode material, i.e., its effective redox couples and maximum lithium concentrations [55].…”

Section: Resultsmentioning

confidence: 99%

“…At the same time, the anode materials should have a large exothermic reaction energy for the transporting ions in order to achieve a large storage capacity [37]. The diffusion barriers for the Li and Na in a monolayer of MoS 2 calculated using density function theory (DFT) are 0.24 [38] and 0.68 eV [34] , respectively, and the Li mobility can be enhanced using the MoS 2 nanoribbons by reducing the dimensions [39]. Defects including single-and few-atom vacancies, antisite, and grain boundary are inevitable, thus the effects of defects on the electronic properties of the MoS 2 have been investigated [40,41].…”

Section: Introductionmentioning

confidence: 99%

Electric field enhanced adsorption and diffusion of adatoms in MoS2 monolayer

Shi

Wang

et al. 2016

Materials Chemistry and Physics

View full text Add to dashboard Cite

Northumbria University has developed Northumbria Research Link (NRL) to enable users to access the University's research output. Copyright © and moral rights for items on NRL are retained by the individual author(s) and/or other copyright owners. Single copies of full items can be reproduced, displayed or performed, and given to third parties in any format or medium for personal research or study, educational, or not-for-profit purposes without prior permission or charge, provided the authors, title and full bibliographic details are given, as well as a hyperlink and/or URL to the original metadata page. The content must not be changed in any way. Full items must not be sold commercially in any format or medium without formal permission of the copyright holder. The full policy is available online: http://nrl.northumbria.ac.uk/policies.html This document may differ from the final, published version of the research and has been made available online in accordance with publisher policies. To read and/or cite from the published version of the research, please visit the publisher's website (a subscription may be required.) 1 Electric Field Enhanced Adsorption and Diffusion of Adatoms in MoS 2 Monolayer Abstract:A new phenomenon, electric field enhanced adsorption and diffusion of lithium, magnesium and aluminum ions in a MoS 2 monolayer, was investigated using density functional theory in this study. With the electric field increased from 0 to 0.8 V/Å, the adsorption energies of the Li, Mg and Al atoms in the MoS 2 monolayer were decreased from -2.01 to -2.49 eV, from -0.80 to -1.28 eV, and -2.71 to -3.01 eV, respectively. The corresponding diffusion barriers were simultaneously decreased from 0.23 to 0.08 eV, from 0.15 to 0.10 eV, and 0.24 to 0.21 eV for the Li, Mg and Al ions, respectively. We concluded that the external electric field can increase the charging speed of rechargeable ion batteries based on the MoS 2 anode materials.

show abstract

“…Li et al investigated the adsorption and diffusion of Li atoms on ZMoS 2 NRs for possible applications in Li-ion batteries. 51 It was reported that going from MoS 2 nanosheets to ZMoS 2 NRs, the binding energy and the mobility of Li atoms increase which makes the ZMoS 2 NR a promising cathode materials for Li-ion batteries with high power densities and fast charge/discharge rates.…”

Section: Theoretical Studies On Mosmentioning

confidence: 99%

Nanoribbons: From fundamentals to state-of-the-art applications

Yagmurcukardes

Peeters

Senger

et al. 2016

Applied Physics Reviews

View full text Add to dashboard Cite

Atomically thin nanoribbons (NRs) have been at the forefront of materials science and nanoelectronics in recent years. State-of-the-art research on nanoscale materials has revealed that electronic, magnetic, phononic, and optical properties may differ dramatically when their one-dimensional forms are synthesized. The present article aims to review the recent advances in synthesis techniques and theoretical studies on NRs. The structure of the review is organized as follows: After a brief introduction to low dimensional materials, we review different experimental techniques for the synthesis of graphene nanoribbons (GNRs) with their advantages and disadvantages. In addition, theoretical investigations on width and edge-shape-dependent electronic and magnetic properties, functionalization effects, and quantum transport properties of GNRs are reviewed. We then devote time to the NRs of the transition metal dichalcogenides (TMDs) family. First, various synthesis techniques, E-field-tunable electronic and magnetic properties, and edge-dependent thermoelectric performance of NRs of MoS 2 and WS 2 are discussed. Then, strongly anisotropic properties, growth-dependent morphology, and the weakly width-dependent bandgap of ReS 2 NRs are summarized. Next we discuss TMDs having a T-phase morphology such as TiSe 2 and stable single layer NRs of mono-chalcogenides. Strong edge-type dependence on characteristics of GaS NRs, width-dependent Seebeck coefficient of SnSe NRs, and experimental analysis on the stability of ZnSe NRs are reviewed. We then focus on the most recently emerging NRs belonging to the class of transition metal trichalcogenides which provide ultra-high electron mobility and highly anisotropic quasi-1D properties. In addition, width-, edge-shape-, and functionalization-dependent electronic and mechanical properties of blackphosphorus, a monoatomic anisotropic material, and studies on NRs of group IV elements (silicene, germanene, and stanene) are reviewed. Observation of substrate-independent quantum well states, edge and width dependent properties, the topological phase of silicene NRs are reviewed. In addition, H 2 concentration-dependent transport properties and anisotropic dielectric function of GeNRs and electric field and strain sensitive I-V characteristics of SnNRs are reviewed. We review both experimental and theoretical studies on the NRs of group III-V compounds. While defect and N-termination dependent conductance are highlighted for boron nitride NRs, aluminum nitride NRs are of importance due to their dangling bond, electric field, and strain dependent electronic and magnetic properties. Finally, superlattice structure of NRs of GaN/AlN, Si/Ge, G/BN, and MoS 2 /WS 2 is reviewed. Published by AIP Publishing.

show abstract

Enhanced Li Adsorption and Diffusion on MoS₂ Zigzag Nanoribbons by Edge Effects: A Computational Study

Cited by 408 publications

References 76 publications

Two-dimensional square ternary Cu2MX4(M= Mo, W;X= S, Se) monolayers and nanoribbons predicted from d

Two-dimensional square ternary Cu2MX4(M= Mo, W;X= S, Se) monolayers and nanoribbons predicted from d

Electric field enhanced adsorption and diffusion of adatoms in MoS2 monolayer

Nanoribbons: From fundamentals to state-of-the-art applications

Contact Info

Product

Resources

About

Enhanced Li Adsorption and Diffusion on MoS2 Zigzag Nanoribbons by Edge Effects: A Computational Study

Cited by 408 publications

References 76 publications

Two-dimensional square ternary Cu2MX4(M= Mo, W;X= S, Se) monolayers and nanoribbons predicted from d

Two-dimensional square ternary Cu2MX4(M= Mo, W;X= S, Se) monolayers and nanoribbons predicted from d

Electric field enhanced adsorption and diffusion of adatoms in MoS2 monolayer

Nanoribbons: From fundamentals to state-of-the-art applications

Contact Info

Product

Resources

About

Enhanced Li Adsorption and Diffusion on MoS₂ Zigzag Nanoribbons by Edge Effects: A Computational Study