Mono and bi-layer germanene as prospective anode material for Li-ion batteries: A first-principles study

Sharma, Durgesh Kumar; Kumar, Sudhir; Laref, A.; Auluck, S.

doi:10.1016/j.cocom.2018.e00314

Cited by 28 publications

(22 citation statements)

References 43 publications

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“…Calculations predict the adsorption of a total of 8 Li atoms, 4 above and 4 below a single plane, with a good electron mobility and a Li diffusion barrier between 0.21 and 0.76 eV which is lower than silicene (1.2 eV). Based on a single and bilayer germanene the theoretical capacity are 369 and 276 mAh g −1 , respectively . The adsorption of Na has been theoretically predicted as well in germanene and germanane .…”

Section: Zintl Phasesmentioning

confidence: 81%

Si and Ge‐Based Anode Materials for Li‐, Na‐, and K‐Ion Batteries: A Perspective from Structure to Electrochemical Mechanism

Loaiza

Monconduit

Seznéc

2020

Small

148

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Section: Zintl Phasesmentioning

confidence: 81%

Si and Ge‐Based Anode Materials for Li‐, Na‐, and K‐Ion Batteries: A Perspective from Structure to Electrochemical Mechanism

Loaiza

Monconduit

Seznéc

2020

Small

148

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“…Additionally, due to its structure the lithiated/sodiation intermediates might be different and even another electrochemical mechanism could take place. For instance, the theoretical studies predict the absorption of Li and Na in the germanane layers with lower Li diffusion barriers (0.21–0.76 eV) than in siloxene (1.2 eV) . This work opens the quest for developing all the potential from the germanane as anode for LIB, NIB and KIB.…”

Section: Discussionmentioning

confidence: 92%

Towards Germanium Layered Materials as Superior Negative Electrodes for Li‐, Na‐, and K‐Ion Batteries

Loaiza

Monconduit

Seznéc

2020

Batteries & Supercaps

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The germanium high theoretical capacity renders it as a promising anode material with 1384 mAh/g for Li (Li 15 Ge 4 ) and 369 mAh/g for Na (NaGe) and K (KGe). Nevertheless, Ge suffers from volume variations due to alkali insertion, to mitigate this issue several strategies have been proposed. Among them the use of layered Ge-based phases, obtained from the CaGe 2 Zintl phase by topotactic deintercalation of Ca 2 + to form the germanane (GeH) n. This last one has a particular morphology of Ge 6 rings interconnected to form planes that buffers the volume changes and shortens the diffusion pathways. Here, we have studied the germanane alkali storage properties and 2150, 495 and 205 mAh/g of reversible capacity were obtained for Li, Na and K, respectively. These results indicate that germanane can store more alkali ions than the predicted phases, perform well at high rates and maintain a good capacity retention.

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“…This simulation model has previously been used to investigate magnetic property and band gap opening of bilayer germanene 29 and also to investigate the suitability of bi-layer germanene for Li absorption. 30 The intra-layer and inter-layer bond lengths are 2.475Å and 2.678Å respectively. The covalent interlayer bonds in the BBGS are generated by moving the bottommost atom of the buckled top layer and the topmost atom of the buckled bottom layer to the bond distance forming AB stacking conguration.…”

Section: Methodsmentioning

confidence: 99%

“…A study done by Sharma et al suggested that adsorption of Li atoms at hollow sites of this structure is energetically favorable and it can serve as a prospective anode material for Li-ion batteries. 30 Although a number of studies have been performed on the mechanical, 31,32 electrical, 20,33 optical 34 and magnetic 35,36 properties of single layer germanene and magnetic 29 properties of bilayer germanene, there is hardly any research found on the mechanical properties of bilayer bonded germanene structure (BBGS). The study of mechanical properties of this BBGS under various loading conditions is critical in order to utilize this material in designing electronic components.…”

Section: Introductionmentioning

confidence: 99%

Inherent mechanical properties of bilayer germanene coupled by covalent bonding

et al. 2019

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Germanene, a two-dimensional buckled hexagonal structure of germanium atoms, has attractive mechanical, optical, thermal and electronic features. Recently it has been reported that covalent bonding between two monolayer germanene sheets leads to the integration of intrinsic magnetism and band gap opening that makes it attractive to future nanoelectronics. In order to use the captivating features of this structure, its mechanical characterization needs to be studied. In this study, molecular dynamics simulations have been performed using optimized Tersoff potential to analyze the effect of chirality, temperature and strain rate on the uniaxial tensile properties of this structure. This study suggests that bonded bilayer germanene shows higher mechanical strength compared to monolayer germanene.Uniaxial loading in the armchair direction shows higher fracture strength and strain compared to the zigzag direction which is contrary to the monolayer germanene. It also reports that with increasing temperature, both the fracture strength and strain of the structure decrease. It has been found that at a higher strain rate, the material exhibits higher fracture strength and strain. Mechanical properties and fracture mechanisms of defected structures have also been reported below the curie temperature.Moreover, the interlayer shear characteristics of the bilayer structure have been looked into. These results will provide significant insight to the investigation of this structure as a potential nano-electronics substitute. † Electronic supplementary information (ESI) available. See

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Mono and bi-layer germanene as prospective anode material for Li-ion batteries: A first-principles study

Cited by 28 publications

References 43 publications

Si and Ge‐Based Anode Materials for Li‐, Na‐, and K‐Ion Batteries: A Perspective from Structure to Electrochemical Mechanism

Si and Ge‐Based Anode Materials for Li‐, Na‐, and K‐Ion Batteries: A Perspective from Structure to Electrochemical Mechanism

Towards Germanium Layered Materials as Superior Negative Electrodes for Li‐, Na‐, and K‐Ion Batteries

Inherent mechanical properties of bilayer germanene coupled by covalent bonding

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