Theoretical understanding of SnS monolayer as Li ion battery anode material

Wang, Fangfang; Yao, Qiushi; Zhou, Liyu; Ma, Zhen; He, Mingxue; Wu, Fang

doi:10.1016/j.jpcs.2018.05.043

Cited by 24 publications

(10 citation statements)

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“…According to the band structures based on DFT calculations, the values of the band gap obtained from the PBE and HSE are about 1.4 eV and 2.0 eV, respectively. It is well known that the PBE usually underestimates the band gap while the HSE can show a better agreement with the previous theoretical and experimental results [ 16 , 45 , 46 , 47 ].…”

Section: Resultssupporting

confidence: 74%

First-principles Investigations of Magnetic Semiconductors: An example of Transition Metal Decorated Two-dimensional SnS Monolayer

Wang

Zhou

et al. 2018

Nanomaterials

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The absence of magnetic moments in pristine two-dimensional (2D) semiconducting materials has attracted many research interests. Transition-metal (TM) decoration has been found to be an effective strategy to introduce magnetic moments in non-magnetic 2D semiconductors. However, the stability of TM atoms modified 2D semiconductors has not been well explored. Here, taking 2D Tin (II) sulfide (SnS) monolayer as a prototype, we explored the stability of magnetic semiconductors through this method. In our studies, all possible configurations of TM decoration have been considered, namely, adsorption on the intact surface, S vacancy, and Sn vacancy. Based on the energy gain and electronic analysis, our results revealed that most of the TM atoms will form a cluster, and only several TM atoms can be effectively doped into the SnS monolayer. Furthermore, the band calculations showed that only Mn substitution will give rise to a magnetic semiconductor. Thus, the reported results here provide some hidden information for further realization of the magnetic semiconductors and serve as a paradigm to prepare 2D magnetic semiconductors.

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Section: Resultssupporting

confidence: 74%

First-principles Investigations of Magnetic Semiconductors: An example of Transition Metal Decorated Two-dimensional SnS Monolayer

Wang

Zhou

et al. 2018

Nanomaterials

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“…Moreover, the values of

E_{a d}

are all higher than the cohesive energies of metal bulk (Li=1.63 eV, Na=1.13 eV), which means that M would not form clusters on the surface. Especially, the

E_{a d}

(2.62–3.81 eV) of Li are stronger than those of SnS (2.06 eV for Li) . The distances between M atom and model‐I/II/III BC 2 NB C monolayer (1.67–1.71 Å for Li and 2.18–2.20 Å for Na) are shorter than that (1.84 Å for Li and 2.28 Å for Na) of graphene, which may result from the large

E_{a d}

of BC 2 NB C .…”

Section: Resultsmentioning

confidence: 99%

A First‐Principles Study of Boron‐Doped BC₂N Sheet as Potential Anode Material for Li/Na‐Ion Batteries

Duan

Jiang

et al. 2019

ChemElectroChem

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Two-dimensional materials have attracted a lot of attention in rechargeable batteries due to their unique physical and chemical properties. Here, we perform density functional theory calculations to evaluate the feasibility of using model-I, model-II, and model-III BC 2 N with B substitution of C (denoted as BC 2 NB C ) as an anode material for Li/Na-ion batteries (LIBs/NIBs). The results demonstrate that each of them has its advantages. Model-I BC 2 NB C has the highest theoretical capacity (1789.7 mAh/g for Li and 686.2 mAh/g for Na), model-II BC 2 NB C has the lowest diffusion barrier (0.39 eV for Li and 0.16 eV for Na) and model-III BC 2 NB C has the largest adsorption energies (3.81 eV for Li and 3.2 eV for Na), which can satisfy the requirement of energy storage devices to anode materials. Moreover, molecular dynamics simulations indicate that model-I/II/III BC 2 NB C and its lithiation/sodiation are stable at 300 and 400 K. Therefore, model-I/II/III BC 2 NB C monolayer can be a good candidate anode material for LIBs/NIBs.

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“…Moreover, a theoretical approach was followed by Wang and co-workers to investigate 2D SnS for LIBs, from which a low diffusion barrier, a good binding strength for Na adsorption, and an excellent conductivity were observed. 32 Herein, we inspect the anodic behavior of the SnS monolayer as a Na host for SIBs, which is as yet computationally unexplored. Hence, for the very first time, we examine the electrochemical contact of Na with the SnS sheet for SIBs.…”

Section: Introductionmentioning

confidence: 99%

Storage of Na in 2D SnS for Na ion batteries: a DFT prediction

Butt

Rehman

Zhao

et al. 2022

Phys. Chem. Chem. Phys.

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Theoretical understanding of SnS monolayer as Li ion battery anode material

Cited by 24 publications

References 50 publications

First-principles Investigations of Magnetic Semiconductors: An example of Transition Metal Decorated Two-dimensional SnS Monolayer

First-principles Investigations of Magnetic Semiconductors: An example of Transition Metal Decorated Two-dimensional SnS Monolayer

A First‐Principles Study of Boron‐Doped BC₂N Sheet as Potential Anode Material for Li/Na‐Ion Batteries

Storage of Na in 2D SnS for Na ion batteries: a DFT prediction

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Theoretical understanding of SnS monolayer as Li ion battery anode material

Cited by 24 publications

References 50 publications

First-principles Investigations of Magnetic Semiconductors: An example of Transition Metal Decorated Two-dimensional SnS Monolayer

First-principles Investigations of Magnetic Semiconductors: An example of Transition Metal Decorated Two-dimensional SnS Monolayer

A First‐Principles Study of Boron‐Doped BC2N Sheet as Potential Anode Material for Li/Na‐Ion Batteries

Storage of Na in 2D SnS for Na ion batteries: a DFT prediction

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A First‐Principles Study of Boron‐Doped BC₂N Sheet as Potential Anode Material for Li/Na‐Ion Batteries