Bridging Borophene and Metal Surfaces: Structural, Electronic, and Electron Transport Properties

Scopel, Wanderlã L.; Crasto de Lima, F.; Souza, Pedro H.; Padilha, José E.; Miwa, Roberto H.

doi:10.1021/acs.jpcc.3c03123

Cited by 4 publications

(3 citation statements)

References 71 publications

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“…All of the calculated ΔE f s are negative, showing that the formation of BLBs is more favorable than that of the monolayer states. Besides, the α 5 -BLB (ΔE f ∼ −0.271 eV/ atom) is energetically more stable in comparison with the BLB(a) 1/4 (−0.149 eV/atom) and the BLB(b) 1/4 (−0.153 eV/ atom), 29 respectively. To extend the electronic stabilities of these BLBs, the p-band center and interlayer CDDs of three BLBs, i.e., β 1 -BLB, β 9 -BLB, and β 6 -BLB with interlayer bonds and one BLB (α 1 -BLB) without interlayer bonds are plotted in Figure 4.…”

Section: Methodsmentioning

confidence: 96%

“…For the former, an interlayer covalent chemical bond results in the form of two Dirac points in BLB, and for the latter, the strong hybrid coupling interaction and interfacial charge transfer between BLB and Ag(111) substrate results in the interlayer covalent bond by the van der Waals interaction. Theoretically, the various BLBs with the same or different phases as those in experiments were investigated. − Compared with most borophene monolayers, BLBs show greater stability and antioxidant activity due to their larger work function and stronger charge transfer, which is beneficial to the fabrication of devices. Moreover, BLB is found to display double-Dirac cones, antiferromagnetism, and the nodal line Fermions .…”

Section: Introductionmentioning

confidence: 99%

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Bilayer Borophene Allotropes: Structural Stabilities and Electronic Properties

Qureshi,

Sun,

Wang

et al. 2024

ACS Appl. Nano Mater.

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Borophene with rich polymorphs has largely enriched the family of two-dimensional materials and attracted great research interest. Recently, the evolution of bilayer borophene (BLB) structures has aroused curiosity about the exploration of more members of BLB and their stability mechanism. Herein, we predicted a number of stable BLBs built by borophene monolayers using density functional theory calculations. Interestingly, four BLB polymorphs, such as α 5 -BLB, β 8 -BLB, α 4 -BLB, and β 9 -BLB, are identified as semiconductors with band gaps of 0.81, 0.34, 0.04, and 0.02 eV, respectively. In addition, four other types of BLBs, i.e., α 3 -BLB, β 1 -BLB, β 6 -BLB, and β 12 -BLB, are found to be stable metals. It is revealed that the interlayer B−B pillars play a crucial role in balancing the distribution of surplus electronic density in BLBs and are responsible for their super stabilities than those of borophene monolayers. Besides, the strong interlayer covalent interaction plays an important role in the semiconducting properties of these BLBs. Our results are helpful to understand the stability mechanism of BLB structures and expand the family of bilayer borophenes.

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Section: Methodsmentioning

confidence: 96%

Section: Introductionmentioning

confidence: 99%

Bilayer Borophene Allotropes: Structural Stabilities and Electronic Properties

Qureshi,

Sun,

Wang

et al. 2024

ACS Appl. Nano Mater.

View full text Add to dashboard Cite

show abstract

“…The third domain in the structural variations of boron is the recently discovered flat borophenes and other variants of 2D-allotropes. − Variations of such flat structures appeared also in solution − and gas phase. − In fact, the name borophene is first suggested for the structure of B 36 generated in the gas phase . The electron count in the extended 2D structures of borophenes and their connection to graphene via MgB 2 is well established. − In borophene, the graphenic electron count is brought back if one boron atom is removed for each nine boron atom, resulting in a hexagonal hole for every nine boron atom: a hexagonal hole density (HD) of 1/9.…”

Section: Introductionmentioning

confidence: 99%

An Extended Rudolph Diagram: B₃H₅ and B₃H₆⁺ Relate 3D-, 2D-, 1D-, and 0D-Boron Allotropes

Chaliha,

Perumalla,

Yadav

et al. 2024

Inorg. Chem.

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The structural chemistry of boron goes beyond the sp, sp 2 , and sp 3 hybridization paradigms of carbon chemistry. We relate the apparently unconnected polyhedral boranes and 3D allotropes on the one hand and 2D clusters, borophenes, and multilayer borophenes on the other hand, through an extended Rudolph diagram. Allboron equivalents of cyclopropenium cation viz the flat B 3 H 5 and the nonplanar B 3 H 6 + constitute the missing links. The nonplanar B 3 H 6 + (C 3v ) is the starting point for construction of polyhedral boranes; e.g., fusion of two of them leads to octahedral B 6 H 6 2−. On the other hand, planar B 3 H 6 + and B 3 H 5 relate to borophenes with hexagonal holes. These borophene sheets can be further stacked with diverse interlayer BB bonds, ranging from bilayers to infinite layers. The tendency to achieve electron sufficiency as in the parent C 3 H 3 + dictates the preference for hexagonal holes in the constituent layers and the interlayer bonds between them in multilayer borophenes. The design principles and theoretical validations for the formation of multilayer borophenes are also presented, indicating the variety and complexities involved.

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Potential Advancements and Upcoming Smart Research in Borophene: Challenges to Future

Sadique,

Yadav,

Ranjan

et al. 2024

Engineering Materials

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Bridging Borophene and Metal Surfaces: Structural, Electronic, and Electron Transport Properties

Cited by 4 publications

References 71 publications

Bilayer Borophene Allotropes: Structural Stabilities and Electronic Properties

Bilayer Borophene Allotropes: Structural Stabilities and Electronic Properties

An Extended Rudolph Diagram: B₃H₅ and B₃H₆⁺ Relate 3D-, 2D-, 1D-, and 0D-Boron Allotropes

Potential Advancements and Upcoming Smart Research in Borophene: Challenges to Future

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Bridging Borophene and Metal Surfaces: Structural, Electronic, and Electron Transport Properties

Cited by 4 publications

References 71 publications

Bilayer Borophene Allotropes: Structural Stabilities and Electronic Properties

Bilayer Borophene Allotropes: Structural Stabilities and Electronic Properties

An Extended Rudolph Diagram: B3H5 and B3H6+ Relate 3D-, 2D-, 1D-, and 0D-Boron Allotropes

Potential Advancements and Upcoming Smart Research in Borophene: Challenges to Future

Contact Info

Product

Resources

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An Extended Rudolph Diagram: B₃H₅ and B₃H₆⁺ Relate 3D-, 2D-, 1D-, and 0D-Boron Allotropes