The feasibility analysis of growing the modified borophene on substrates: First-principles calculation

Li, Yanli; Xie, Qiuhong; Wang, Jiafu

doi:10.1016/j.apsusc.2019.144154

Cited by 2 publications

(1 citation statement)

References 49 publications

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“…On the theoretical aspect, abundant efforts have been devoted to find the stable atomic configurations and extraordinary properties of bilayer borophene. − Multiple boron bilayer sheets with different concentrations and distributions of pillars and hexagonal holes can effectively balance the excess electrons and are predicted to be stable under dynamic and thermal conditions, in which the lowest formation energy is only 0.35 eV/atom and much smaller than that of 0.50 eV/atom in its g 1/8 -sheet monolayer counterpart . The effect of substrates on bilayer borophene cannot be ignored when determining the stacking styles and the electronic properties. − The inert substrates of hexagonal boron nitride, MoS 2 and metal Al(111) with tiny tunneling barrier at the interface of the borophene–substrate systems have been predicted and are advantageous to the efficiency of carrier injection . More interestingly, a novel topological state semimetal against the impurities is found in bilayer borophene, and the robust metallic is unaffected by the change of symmetry .…”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory Study of Bilayer Borophene-Based Anode Material for Rechargeable Lithium Ion Batteries

Gao

Chen

et al. 2023

Langmuir

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The bilayer borophene has been successfully fabricated in experiments recently and possesses superior antioxidation and robust metallic properties, which holds great promise for the future anode materials of Li-ion batteries. Herein, using first-principles calculations, two bilayer borophenes including P6/mmm or P6̅ m2 symmetry groups with or without vacancy defects are comprehensively explored and acted as electrode materials with high performance in Li-ion batteries. The charge density difference, adsorption energies, and Bader charge analysis are calculated and discussed for single lithium adsorbed on bilayer borophene. The results shown that with the increase of lithium concentration, the adsorption energies are rapidly decreased due to the repulsion of boron atoms except for the P6̅ m2 systems with double side adsorption and corresponding energies remain the narrow range. Meanwhile, the partial density of states shows metallic character after lithium adsorption and indicates good conductivity for the charge−discharge process. Furthermore, small diffusion barriers, low average open-circuit voltage, can be achieved, and large storage capacity is up to 930.2 mA h/g at the lower lithium content of 0.375. These results propose that bilayer borophene might be a good choice for anode material applications in future Liion batteries with fast ion diffusion and high power density.

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Section: Introductionmentioning

confidence: 99%

Density Functional Theory Study of Bilayer Borophene-Based Anode Material for Rechargeable Lithium Ion Batteries

Gao

Chen

et al. 2023

Langmuir

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Mechanical properties and multifunctionality of AlB₂-type transition metal diborides ^*

Li¹,

Zhao²,

Wang³

et al. 2022

J. Phys.: Condens. Matter

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Transition metal diborides (TMdBs, P6/mmm, AlB2-type) have attracted much attention for decades, due to TMdBs can be conductors, superconductors, magnetism materials, and catalysts. The layered structure caused by borophene subunit is the source of functions, and also make TMdBs be a potential bank of Mbene. However, TMdBs also exhibit high hardness which is not supposed to have in layered structure. The high hardness of TMdBs arise from covalent bonds of Boron-boron (B-B) and strong p-d orbit hybridization of B and TM. While, strong B-TM bonds will eliminate the layered structure which may damage the functional properties. Understanding the basic mechanism of hardness and functional is significant to achieve optimal TMdBs. In this work, the basic properties of TMdBs include hardness, superconductor, and catalytic property are summarized. It can be found that Youngs modulus (E) and Shear modulus (G) are beneficial for the hardness of TMdBs and Poisson ratio is the opposite. The increasing of atomic radius of TM brings the improvement for the hardness of TMdBs before it reaches the highest value 1.47 Å, beyond which hardness decreases. Besides, TMdBs also have excellent activity comparable with some noble metal for hydrogen evolution reaction, which is closely related with d-band center. More importantly, higher valence electron concentrations were found to be adverse for hardness and superconductivity of TMdBs and greatly affect their catalytic properties. This review is of guiding significance for the further explore the relation between structures and properties of TMdBs.

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The feasibility analysis of growing the modified borophene on substrates: First-principles calculation

Cited by 2 publications

References 49 publications

Density Functional Theory Study of Bilayer Borophene-Based Anode Material for Rechargeable Lithium Ion Batteries

Density Functional Theory Study of Bilayer Borophene-Based Anode Material for Rechargeable Lithium Ion Batteries

Mechanical properties and multifunctionality of AlB₂-type transition metal diborides ^*

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The feasibility analysis of growing the modified borophene on substrates: First-principles calculation

Cited by 2 publications

References 49 publications

Density Functional Theory Study of Bilayer Borophene-Based Anode Material for Rechargeable Lithium Ion Batteries

Density Functional Theory Study of Bilayer Borophene-Based Anode Material for Rechargeable Lithium Ion Batteries

Mechanical properties and multifunctionality of AlB2-type transition metal diborides *

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Mechanical properties and multifunctionality of AlB₂-type transition metal diborides ^*