The interaction of halogen atoms and molecules with borophene

Khanifaev, Jamoliddin; Peköz, Rengin; Konuk, Mine; Durgun, Engin

doi:10.1039/c7cp05793h

Cited by 30 publications

(33 citation statements)

References 66 publications

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“…In our previous study, by taking a large 7 × 4 supercell (with lattice parameters of 11.30 and 11.45 Å), we showed that F strongly binds to the borophene surface and the top of the B atom on the upper layer (T-site) is the most favorable adsorption site. 43 The obtained energy barriers along the diffusion paths are very high (1.26 eV along a and 0.84 eV along b ), indicating low possibility of migration. Moreover, F 2 dissociates spontaneously without an activation barrier on the borophene surface, suggesting that adsorption of F is an exothermic process.…”

Section: Resultsmentioning

confidence: 90%

“…Therefore, the interaction with halogen atoms not only modifies the intrinsic properties of borophene but can also enhances the stability by the occupation of out-of-plane bonding states. Despite its importance, to the best of our knowledge, only the interaction of single halogen atoms/molecules with borophene is studied, 43 and halogenation has not been explored yet. With this motivation, in this work, we investigate the possible fluorinated derivatives of borophene and analyze the mechanical, electronic, and thermal properties of the stable systems by using ab initio methods.…”

Section: Introductionmentioning

confidence: 99%

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Two-Dimensional Fluorinated Boron Sheets: Mechanical, Electronic, and Thermal Properties

et al. 2018

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The synthesis of atomically thin boron sheets on a silver substrate opened a new area in the field of two-dimensional systems. Similar to hydrogenated and halogenated graphene, the uniform coating of borophene with fluorine atoms can lead to new derivatives of borophene with novel properties. In this respect, we explore the possible structures of fluorinated borophene for varying levels of coverage (BnF) by using first-principles methods. Following the structural optimizations, phonon spectrum analysis and ab initio molecular dynamics simulations are performed to reveal the stability of the obtained structures. Our results indicate that while fully fluorinated borophene (BF) cannot be obtained, stable configurations with lower coverage levels (B4F and B2F) can be attained. Unveiling the stable structures, we explore the mechanical, electronic, and thermal properties of (BnF). Fluorination significantly alters the mechanical properties of the system, and remarkable results, including direction-dependent variation of Young’s modulus and a switch from a negative to positive Poisson’s ratio, are obtained. However, the metallic character is preserved for low coverage levels, and metal to semiconductor transition is obtained for B2F. The heat capacity at a low temperature increases with an increasing F atom amount but converges to the same limiting value at high temperatures. The enhanced stability and unique properties of fluorinated borophene make it a promising material for various high-technology applications in reduced dimensions.

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Section: Resultsmentioning

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Two-Dimensional Fluorinated Boron Sheets: Mechanical, Electronic, and Thermal Properties

et al. 2018

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“…Even though experimentally not yet realized, fluorinated borophene structures with varying coverage concentrations have been also foreseen. 62,63 Interestingly, while fully fluorinated borophene (BF) was not found to be stable, single-sided coverage with 25% fluorination (B 4 F) and double-sided coverage with 50% fluorination (B 2 F) were shown to be dynamically stable. 62 The structures of B 4 F and B 2 F which can be realized by using 2 Â 1 and 2 Â 2 super cells of pristine borophene, respectively, are shown in Fig.…”

Section: B the Effect Of Functionalizationmentioning

confidence: 99%

The effect of strain and functionalization on the optical properties of borophene

Moğulkoç

Kecik

et al. 2018

Phys. Chem. Chem. Phys.

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Following its synthesis, borophene has drawn noticeable attention due to its remarkable intrinsic properties. Understanding and modifying these properties are crucial for implementation of borophene in high-technological applications. In this study, we employed ab initio techniques to examine the variation of the optoelectronic properties of buckled borophene by strain and surface functionalization. We find that the optical response can be tuned by applying compressive/tensile strain and covering the surface with hydrogen and fluorine atoms. It is shown that the variations in optical properties can be correlated with structural deformations and modifications in the electronic band structure. Revealing the tunability of the optical response of borophene can pave the way for its potential uses in various optoelectronic devices.

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“…All these structures can show different behaviors under similar compression and torsion forces with Borophene surfaces are very different from those observables on graphene; in fact, borophene has ridges with a morphology that strongly depends on how deep the boron atoms bind together. These structural features make borophene a polymorphous and anisotropic material [6].…”

Section: Main Properties Of Borophenementioning

confidence: 99%

Borophene Is a Promising 2D Allotropic Material for Biomedical Devices

Tatullo

Zavan

Genovese³

et al. 2019

Applied Sciences

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Allotropic 2D materials are the new frontier of materials science, due to their unique strategic properties and application within several sciences. Allotropic 2D materials have shown tunable physical, chemical, biochemical, and optical characteristics, and among the allotropic materials, graphene has been widely investigated for its interesting properties, which are highly required in biomedical applications. Recently, the synthesis of thin 2D boron sheets, developed on Ag(111) substrates, was able to create a 2D triangular structure called borophene (BO). Borophene has consistently shown anisotropic behavior similar to graphene. In this topical review, we will describe the main properties and latest applications of borophene. This review will critically describe the most interesting uses of borophene as part of electronic and optical circuits. Moreover, we will report how borophene can be an innovative component of sensors within biomedical devices, and we will discuss its use in nanotechnologies and theranostic applications. The conclusions will provide insight into the latest frontiers of translational medicine involving this novel and strategic 2D allotropic material.

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The interaction of halogen atoms and molecules with borophene

Cited by 30 publications

References 66 publications

Two-Dimensional Fluorinated Boron Sheets: Mechanical, Electronic, and Thermal Properties

Two-Dimensional Fluorinated Boron Sheets: Mechanical, Electronic, and Thermal Properties

The effect of strain and functionalization on the optical properties of borophene

Borophene Is a Promising 2D Allotropic Material for Biomedical Devices

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