B<sub>3</sub>S monolayer: prediction of a high-performance anode material for lithium-ion batteries

Jana, Saibal; Thomas, Siby; Lee, Chi H.; Jun, Byeongsun; Lee, Sang Uck

doi:10.1039/c9ta02226k

Cited by 62 publications

(58 citation statements)

References 73 publications

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“…Although graphene possesses outstanding electronic conductivity and mechanical stability, as well as a high surface-to-mass ratio, the poor Li adsorption ability and low capacity of pristine graphene hinder its applications as a battery electrode material . It was found that doping and defects such as vacancies, point defects, and SW can generate active sites for Li adsorption in planar carbon allotropes which guarantee better battery applications. ,− ,,,,, On the basis of these observations, several studies were performed to investigate the feasibility of other pristine as well as defective 2D materials as potential candidates for LIB anode applications, ,,− , which also prompted us to study the LIB performance of BC 3 monolayer with SW defects. To examine this possibility, we first computed the adsorption energy of a single Li atom each on 2 × 2 supercells of BC 3 -SW and BC 3 -PR as explained in the section Geometry, Li Adsorption Capability, and Charge Density Analysis.…”

Section: Resultsmentioning

confidence: 99%

Stone–Wales Defect Induced Performance Improvement of BC₃ Monolayer for High Capacity Lithium-Ion Rechargeable Battery Anode Applications

2020

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First-principles density functional theory (DFT) computations were adopted to assess the potential application of a boron carbide (BC 3 ) monolayer with point and topological defects as an anode material in alkali metal-based lithium (Li) ion rechargeable batteries. Results show that point defects (mono and bi vacancies) induce a large structural deformation upon Li intercalation which restricts their use for anode application. However, the Stone−Wales defect filled BC 3 monolayer shows high structural stability with a negative Li binding energy of −1.961 eV in comparison with −0.930 eV of its pristine form. It is also noticed that after adsorbing the Li atom, the semiconducting characteristics of both the pristine and Stone−Wales defect filled BC 3 monolayers are transformed into metallic, electrically conductive states. More importantly, the Li alkali metal atom shows fast diffusion on the surfaces of both the pristine and the Stone−Wales defect filled BC 3 monolayers with low energy barriers of 0.34 and 0.33 eV, respectively. Besides, both the pristine and Stone−Wales defect filled BC 3 monolayers exhibit high theoretical specific capacities of 1144 and 1287 mAhg −1 , which are much higher than that of a traditional graphite anode and stand among the highest values of anode materials detailed in literature. The Li alkali metal intercalated monolayers BC 3 show small average open-circuit voltages of 0.485 and 0.465 V for pristine and Stone−Wales defect cases, respectively. On the basis of the aforementioned details, the present study suggests that the Stone−Wales type topological defect incorporated BC 3 monolayer is a promising anode material for Li-ion based rechargeable batteries with high storage capacity, low Li diffusion energy barrier, and low average open-circuit voltage.

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Section: Resultsmentioning

confidence: 99%

Stone–Wales Defect Induced Performance Improvement of BC₃ Monolayer for High Capacity Lithium-Ion Rechargeable Battery Anode Applications

2020

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“…Initially, more attention was paid to 2D transition metal sulfides, such as MoS 2 ; later, several 2D main-group binary sulfides demonstrated high stability, rich properties, and wide applications, which sparked great interest in the research of 2D sulfides. For example, PS 2 and B 3 S are potential electrode materials. B 2 S exhibits anisotropic Dirac rings, and four SiS allotropes were theoretically predicted to be stable with orthorhombic and hexagonal structures and semiconducting properties. , As mentioned above, GeS 2 and SnS also present the desirable anisotropy.…”

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confidence: 99%

Anisotropic and High-Mobility C₃S Monolayer as a Photocatalyst for Water Splitting

Tang

Wang

Lou

et al. 2021

J. Phys. Chem. Lett.

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Taking into account the high conductivity and stability of carbon materials, such as graphene, and the strong polar covalent bonding character of main-group compounds, we explore potential 2D materials in the C–S binary system through first-principles structure search calculations. Herein, a hitherto unknown semiconducting C3S monolayer is identified, consisting of well-known n-biphenyl and S atom linked benzenes, exhibiting an obvious direction-dependent atomic arrangement. Thus, it exhibits anisotropic mechanical properties and carrier mobility. Its electron mobility reaches 2.14 × 104 cm2 V–1 s–1 in the b direction, along which n-biphenyl units are arranged, and is much higher than that in the well-used MoS2 monolayer and black phosphorus. Meanwhile, the C3S monolayer has high optical absorption coefficients (105 cm–1), high thermal and dynamical stabilities, and a moderate ability to split water. All these desirable properties make the C3S monolayer a promising candidate for applications in novel optoelectronic devices.

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“…Our recent top-down (starting with a known crystal structure of the host and adding Li ions to its surface) structure-searching-based study has been partially successful for ReS 2 and MoS 2 in this regard . Calculation of the formation energy of lithiated electrode compounds as a function of Li concentration and subsequent construction of the convex hull (i.e., thermodynamic assessment of the Li-electrode composition space) has become a popular tool to predict the globally most stable lithiated phases and concurrently the figure of merits. ,,− Forcefully charging the electrode beyond the global energy minimum can induce irreversible changes that could ultimately result in significant capacity fading and even disintegration of the electrode material. This thermodynamic assessment process also takes care of the polymorphism while finding the global minimum, making it even more suitable to predict the figure of merits of monoelemental 2D materials-based LIB anode.…”

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Thermodynamic Insights into Polymorphism-Driven Lithium-Ion Storage in Monoelemental 2D Materials

Kabiraj

Bhattacharyya

Mahapatra

2021

J. Phys. Chem. Lett.

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Monoelemental two-dimensional materials (borophene, silicene, etc.) are exciting candidates for electrodes in lithium-ion batteries because of their ultralight molar mass. However, these materials' lithium-ion binding mechanism can be complex as the inherited polymorphism may induce phase changes during the charge−discharge cycles. Here, we combine geneticalgorithm-based bottom-up and stochastic top-down structure searching techniques to conduct thermodynamic scrutiny of the lithiated compounds of 2D allotropes of four elements: B, Al, Si, and P. Our first-principles-based high-throughput computations unveil polymorphism-driven lithium-ion binding process and other nonidealities (e.g., bond cleavage, adsorbent phase change, and electroplating), which lacks mention in earlier works. While monolayer B (2479 mAh/g), Al (993 mAh/g), and Si (954 mAh/g) have been demonstrated here as excellent candidates for Li-ion storage, P falls short of the expectation. Our well-designed computational framework, which always searches for lithiated structures at global minima, provides convincing thermodynamical insights and realistic reversible specific-capacity values. This will expectedly open up future experimental efforts to design monoelemental two-dimensional material-based anodes with specific polymorphic structures.

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B₃S monolayer: prediction of a high-performance anode material for lithium-ion batteries

Abstract: A high performance B3S monolayer for LIB anode material with high storage capacity, low OCV and low Li diffusion energy barrier.

Cited by 62 publications

References 73 publications

Stone–Wales Defect Induced Performance Improvement of BC₃ Monolayer for High Capacity Lithium-Ion Rechargeable Battery Anode Applications

Stone–Wales Defect Induced Performance Improvement of BC₃ Monolayer for High Capacity Lithium-Ion Rechargeable Battery Anode Applications

Anisotropic and High-Mobility C₃S Monolayer as a Photocatalyst for Water Splitting

Thermodynamic Insights into Polymorphism-Driven Lithium-Ion Storage in Monoelemental 2D Materials

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B3S monolayer: prediction of a high-performance anode material for lithium-ion batteries

Abstract: A high performance B3S monolayer for LIB anode material with high storage capacity, low OCV and low Li diffusion energy barrier.

Cited by 62 publications

References 73 publications

Stone–Wales Defect Induced Performance Improvement of BC3 Monolayer for High Capacity Lithium-Ion Rechargeable Battery Anode Applications

Stone–Wales Defect Induced Performance Improvement of BC3 Monolayer for High Capacity Lithium-Ion Rechargeable Battery Anode Applications

Anisotropic and High-Mobility C3S Monolayer as a Photocatalyst for Water Splitting

Thermodynamic Insights into Polymorphism-Driven Lithium-Ion Storage in Monoelemental 2D Materials

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Product

Resources

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B₃S monolayer: prediction of a high-performance anode material for lithium-ion batteries

Stone–Wales Defect Induced Performance Improvement of BC₃ Monolayer for High Capacity Lithium-Ion Rechargeable Battery Anode Applications

Stone–Wales Defect Induced Performance Improvement of BC₃ Monolayer for High Capacity Lithium-Ion Rechargeable Battery Anode Applications

Anisotropic and High-Mobility C₃S Monolayer as a Photocatalyst for Water Splitting