Effects of strain on mechanical and electronic properties of borophene

Shao, Li; Li, Yan; Yuan, Qingxin; Li, Mingyu; Du, Yunchen; Zeng, Fanguang; Ding, Pei; Ye, Honggang

doi:10.1088/2053-1591/aa6bba

Cited by 19 publications

(13 citation statements)

References 28 publications

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“…The 2‐ Pmmn phase of borophene possesses 0.15 and 0.10 ultimate strains with corresponding stresses of 12.95 and 27.46 N m –1 , along the zigzag and armchair directions, respectively. [ 57 ] The zigzag direction is more prone to strain which is ascribed to the compensation of the BB bond angles and dihedral angle along this direction. The mechanical properties of borophene can be affected by boron vacancy defects.…”

Section: Properties Of Borophenementioning

confidence: 99%

Borophene and Boron‐Based Nanosheets: Recent Advances in Synthesis Strategies and Applications in the Field of Environment and Energy

Chand

Kumar

Krishnan

2021

Adv Materials Inter

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Since the discovery of borophene in 2014, tremendous efforts have been invested in exploring its synthesis methods as well as in exploiting the potential applications. Borophene has been progressively used in the field of chemistry, material science, nanotechnology, and condensed matter physics. This review discusses the physical (thermal, electronic, superconductive, and mechanical) and chemical properties of borophene followed by the advances in the experimental synthesis strategies and finally its applications in the field of environment and energy. Initially, the potential of borophene as a heterogeneous catalyst is discussed in CO2 reduction, N2 fixation, hydrogen evolution and oxygen evolution reactions followed by its use as a potential material for hydrogen storage, supercapacitors as well as its use as an anode material in batteries. Finally, a detailed summary followed by an outlook on the future potential of borophene as a remarkable material for environment and energy applications is presented.

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Section: Properties Of Borophenementioning

confidence: 99%

Borophene and Boron‐Based Nanosheets: Recent Advances in Synthesis Strategies and Applications in the Field of Environment and Energy

Chand

Kumar

Krishnan

2021

Adv Materials Inter

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“…These exceeds those of hydrogen boride (BH) monolayer (157 and 109 N m −1 ), [ 54 ] MoS 2 (133 and 133 N m −1 ), [ 55 ] β 12 borophene (123 and 147 N m −1 ). [ 56 ] And the elastic constant of a direction is even close to graphene (342 N m −1 in the a direction). [ 32 ] What is more, the values are satisfied by the principles called Born's mechanical stability criteria.…”

Section: Resultsmentioning

confidence: 99%

A New Monolayer B₄C₄ with Robust Stability and Excellent Performance for Spontaneous Water Splitting Under Visible Light

Lin

Zhang

et al. 2021

Advcd Theory and Sims

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The nature of new monolayer boron carbides (B4C4) and their photocatalytic performance for spontaneous water splitting are investigated using first‐principles calculations. It is interesting to find that B4C4 has a special puckered surface similar to pure borophene and exhibits robust mechanical stability even at extremely high temperature in the molecular dynamics simulation. Its elastic constant in a direction is close to the superstar graphene in 2D materials. Moreover, B4C4 also meets two necessary principles as a photocatalyst, it has proper valence and conduction band positions and a proper indirect bandgap. The optical absorption edge is about 525 nm corresponding a larger range of visible light adsorption than that of g‐C3N4. Additionally, the carrier mobilities are estimated to be about 800 cm2 V−1 s−1 of the electron and 40 000 cm2 V−1 s−1 of the hole which shows its excellent photocatalytic performance. Further calculations demonstrate that the H2O molecule can be stably adsorbed on B4C4 sheet, only a smaller activation energy is needed and the water splitting can be carried out spontaneously. The nanoribbon structures still maintain good performances for practical applications. Generally speaking, the new monolayer B4C4 is an efficient and promising photocatalyst toward overall water splitting proved by these calculation results.

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“…The presence of real frequencies in both monolayers demonstrates good kinetic and dynamical stability. After confirming the structural, and dynamical stability, it's crucial to test the mechanical stability and strength of the material because the strain is unavoidable in material growth and processing [47]…”

Section: Structural Propertiesmentioning

confidence: 99%

Optoelectronic and elastic response of fluorinated hexagonal boron nitride monolayer

Sharma

2021

Preprint

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The inherited insulating behavior of hexagonal boron nitride (h-BN) monolayer restricts its application in several optoelectronic devices, so finding a technique to reduce the bandgap allows it to possess the semiconducting functionality. Here, an experimentally feasible fluorinated hexagonal boron nitride (FBNF), a structurally, dynamically, and mechanically stable monolayer is reported by using density functional theory calculations. The significant geometrical transformation from planer h-BN to buckled FBNF softens the structure by retaining the mechanical isotropy and structural symmetry. Remarkably, the induced direct bandgap semiconducting behavior after fluorination enhances the optical absorbance and reflectivity reduces energy loss, creates strong optical anisotropy, and makes FBNF monolayer is a proper material in the optoelectronic and nanomechanical applications

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Effects of strain on mechanical and electronic properties of borophene

Cited by 19 publications

References 28 publications

Borophene and Boron‐Based Nanosheets: Recent Advances in Synthesis Strategies and Applications in the Field of Environment and Energy

Borophene and Boron‐Based Nanosheets: Recent Advances in Synthesis Strategies and Applications in the Field of Environment and Energy

A New Monolayer B₄C₄ with Robust Stability and Excellent Performance for Spontaneous Water Splitting Under Visible Light

Optoelectronic and elastic response of fluorinated hexagonal boron nitride monolayer

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Effects of strain on mechanical and electronic properties of borophene

Cited by 19 publications

References 28 publications

Borophene and Boron‐Based Nanosheets: Recent Advances in Synthesis Strategies and Applications in the Field of Environment and Energy

Borophene and Boron‐Based Nanosheets: Recent Advances in Synthesis Strategies and Applications in the Field of Environment and Energy

A New Monolayer B4C4 with Robust Stability and Excellent Performance for Spontaneous Water Splitting Under Visible Light

Optoelectronic and elastic response of fluorinated hexagonal boron nitride monolayer

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A New Monolayer B₄C₄ with Robust Stability and Excellent Performance for Spontaneous Water Splitting Under Visible Light