Effect of stacking structure on lithium adsorption and diffusion in bilayer black phosphorene

Hu, Ruina; Xu, Guigui; Yang, Yue; Jian-min, Zhang; Zhong, Kehua; Huang, Zhigao

doi:10.1103/physrevb.100.085422

Cited by 12 publications

(11 citation statements)

References 49 publications

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“…3(a) and (d). These results are different from our previous study on Li adsorption in BBP, 58 where for all four stacking structures, Li also energetically prefers to intercalate within BBP. Moreover, only higher Li intercalation contents can lead the two P atom layers to relatively slip.…”

Section: Resultscontrasting

confidence: 99%

“…According to previous findings that AC-stacking is more suitable for Na intercalation than AA-, AB- and AD-stacked structures, here only Na diffusion within AC-stacked BBP was studied. Furthermore, based on our previous findings that BBP has structural anisotropy, 58 two possible pathways were taken into account, as shown in Fig. 11.…”

Section: Resultsmentioning

confidence: 99%

“…11, it can be clearly seen that Na diffusion within AC-stacked BBP also exhibits a directional preference like Li diffusion. 58 The Na diffusion barrier along the zigzag direction in BBP is much smaller than that along the armchair direction. This directional preference of Na diffusion may be attributed to the BBP's unique puckered hexagon structure.…”

Section: Resultsmentioning

confidence: 99%

“…AA 3.324 4.506 3.468 3.334 58 4.435 58 3.510 58 3.327 52 4.513 52 3.462 52 AB 3.328 4.519 3.201 3.340 58 4.466 58 3.206 58 3.331 52 4.523 52 3.211 52 AC 3.322 4.554 3.764 3.330 58 4.486 58 3.703 58 3.327 52 4.544 52 3.724 52 AD 3.327 4.533 3.403 3.340 58 4.486 58 3.380 58 3.327 52 4.544 52 3.369 52 above the P atom in the upper (or lower) phosphorene layer, and the H site is above the center of the folded hexagon of one phosphorene layer. Fig.…”

Section: Resultsmentioning

confidence: 99%

“…37,56,57 Adopting firstprinciples calculations, we have studied the effects of stacking structures of BBP on Li adsorption and diffusion and found that AC-stacking is most beneficial for Li adsorption and diffusion. 58 Furthermore, it was reported that intercalation of metal atoms can modify the stacking orders of the bulk black phosphorus or BBP. 57,59,60 Experimentally, it was observed that Na intercalation results in the reordering from AB to AC stacking for bulk black phosphorus.…”

Section: Introductionmentioning

confidence: 99%

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Recent Advances in Phosphorene: Structure, Synthesis, and Properties

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Phosphorene is a 2D phosphorus atomic layer arranged in a honeycomb lattice like graphene but with a buckled structure. Since its exfoliation from black phosphorus in 2014, phosphorene has attracted tremendous research interest both in terms of synthesis and fundamental research, as well as in potential applications. Recently, significant attention in phosphorene is motivated not only by research on its fundamental physical properties as a novel 2D semiconductor material, such as tunable bandgap, strong in‐plane anisotropy, and high carrier mobility, but also by the study of its wide range of potential applications, such as electronic, optoelectronic, and spintronic devices, energy conversion and storage devices. However, a lot of avenues remain to be explored including the fundamental properties of phosphorene and its device applications. This review recalls the current state of the art of phosphorene and its derivatives, touching upon topics on structure, synthesis, characterization, properties, stability, and applications. The current needs and future opportunities for phosphorene are also discussed.

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Insight into the intrinsic mechanism of improving electrochemical performance via constructing the preferred crystal orientation in lithium cobalt dioxide

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Surface properties of cathode materials play important roles in the transport of lithium-ions/electrons and the formation of surface passivation layer. Optimizing the exposed crystal facets of cathode materials can promote the diffusion of lithium-ions and enhance cathode surface stability, which may ultimately dominate cathode's performance and stability in lithium-ion batteries. Here, polycrystalline LiCoO2 (LCO) thin films with (0003) and {101 " 1} preferred orientations were prepared as the well-defined model electrodes. In situ Current-Sensing Atomic Force Microscopy (CSAFM) was employed to investigate the lithium de-intercalation and electronic conductivity evolution of the (0003) and {101 " 1} facts in organic electrolyte at the nanoscale. It was found that the lithium deintercalation following a "Li-rich core model" in the LCO grains, and the LCO grains with (0003) crystal face show less conductivity than those with {101 " 1} faces. Moreover, X-ray photoelectron spectroscopy characterization of the charged electrode surface indicates that a denser surface passivation layer is formed on {101 " 1} than that on (0003) crystal faces. This is caused by the lower adsorption energy of decomposition molecule on {101 " 1} crystal faces and higher work function (due to the surface atomic structure) for {101 " 1} crystal faces, as confirmed by Density Functional Theory (DFT) and Kelvin probe force microscopy (KPFM) results. In addition, electrochemical measurements confirm that the thin film electrodes with {101 " 1} preferred orientation not only show smaller electrode polarization, but also more readily form a stable surface passivation layer compared with the (0003) preferred orientation. This work highlights the importance of cathode surface conductivity, and also suggests that the {101 " 1} facet atomic structure may thermodynamically promote the physical/chemical adsorption and decomposition of electrolyte.

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Effect of stacking structure on lithium adsorption and diffusion in bilayer black phosphorene

Cited by 12 publications

References 49 publications

A first-principles study of bilayered black phosphorene as a potential anode material for sodium-ion batteries

A first-principles study of bilayered black phosphorene as a potential anode material for sodium-ion batteries

Recent Advances in Phosphorene: Structure, Synthesis, and Properties

Insight into the intrinsic mechanism of improving electrochemical performance via constructing the preferred crystal orientation in lithium cobalt dioxide

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