Effects of adatom species on the structure, stability, and work function of adatom-α-borophene nanocomposites

He, Jing; Zheng, Bing; Xie, Ying; Qian, Yinyin; Zhang, Jiao; Wang, Ke; Yang, Lin; Yu, Haitao

doi:10.1039/d2cp00506a

Cited by 10 publications

(3 citation statements)

References 89 publications

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“…Several pioneering works have demonstrated the metal atom adsorption method and provided insight into the influence of different elements on the physical properties of 2D materials. For instance, previous studies indicate that Alkali metal, hydrogen and fluorine adsorption can tune the work functions of borophenes [79][80][81]. Therefore, we also analyzed the effect of Li doping on the superconductivity of bilayer borophene.…”

Section: Resultsmentioning

confidence: 99%

Prediction of nodal-line fermion and phonon-mediated superconductivity in bilayer α-borophene

Wang

Han

et al. 2023

Supercond. Sci. Technol.

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The electron deficiency of boron allows the formation of a variety of monolayer or few-layer two-dimensional (2D) structures (borophenes) with interesting physical properties. Recent experiments have also confirmed that interlayer covalent bonding makes the bilayer structure more stable than the monolayer. In this work based on α– borophene, we propose three free-stranding bilayer structures with dynamic stability. In these three metallic structures, the electronic band around Fermi level crossings forms nodal lines. All these structures also exhibit strong electron-phonon couplings. The Bardeen Cooper- -Schrieffer superconducting critical temperature Tc of the type-II structure went as high as 28.2 K, which was further improved to 32.0 K by the enhancement effect of Li adatom at the Debye frequency. However, no increase in critical temperature was observed in other Li-doping cases. Specifically, Li intercalation inside the bilayer causes a significant abrupt decrease in the critical temperature of type-I structure. Our results indicated that the bilayer borophene would be an ideal platform for the coexistence of topological electronic states and superconducting states.

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Section: Resultsmentioning

confidence: 99%

Prediction of nodal-line fermion and phonon-mediated superconductivity in bilayer α-borophene

Wang

Han

et al. 2023

Supercond. Sci. Technol.

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“…Additionally, a green ELF loop centered in the B6 hole signifies the localized 6c-2e π-bond (Figure 3(b)). 67,68 With increasing layer thickness (from 2-to 5-layer), the persistence of covalent B-B and 6c-2e π-bonds in B6 is observed, particularly with a gradual intensification of the covalent bonding within the B6 motif, indicative of stronger in-plane interactions (Figure 3(c)-(p)). This trend aligns with in-plane B-B bond population findings (from 0.818 (2L) to 0.833 (5L), ps B ; Table S8).…”

Section: No Of Hexagon Holesmentioning

confidence: 99%

“…The presence of an olivine-hued ELF ring around the central boron atom, which is hexacoordinated in B7 hexagons, indicates the establishment of 7c-2e π-bonds. 67,68 As layers are added (2-to 5-layer), the in-plane B-B covalency within B7 hexagons not only persists but also strengthens, as shown by the increasing bond populations (from 0.831 (2L) to 0.898 (5L), ps B ;…”

Section: No Of Hexagon Holesmentioning

confidence: 99%

Unraveling the Superior Stability of 3–5-Layer α7-Borophene

Zheng,

Wang,

Xie

et al. 2024

Preprint

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The discovery of bilayer borophene has highlighted the importance of interlayer covalent B−B bonds in addressing the stability challenges of air-sensitive monolayer borophene, which showcases promising attributes for diverse electronic and energy applications. Yet, investigations into multilayer borophene structures, particularly beyond the bilayer, are sparse. In this study, we conducted a systematic investigation of the geometries, stabilities, electronic structures, and work functions of 2- to 5-layer α7- and α8-borophene using density functional theory calculations, based on different stacking modes. Remarkably, we identified metallic 3- to 5-layer configurations of α7-borophene (α7ABA, α7ABAbB, and α7ABABA), each demonstrating the highest thermodynamic stability reported to date for their respective layer numbers. Additionally, the 3- to 5-layer α8-borophene variants, including α8AAB, α8AABbA, and α8AABAB, also exhibited significant thermodynamic stability, ranking second highest among the borophene configurations examined. With increasing layer number from 2 to 5, the influence of in-plane orbitals (s, px, and py) on in-plane bonding became more pronounced, while their effect on interlayer interactions diminished. This evolution led to greater geometric distortion within the layers and enhanced in-plane binding, resulting in higher overall binding energies in both the α7- and α8-borophene series. Importantly, the calculated work functions for the 3- to 5-layer α7- and α8-borophene were found to be comparable to that of graphene (4.37–4.60 eV), suggesting that these multilayer borophene materials could potentially serve as viable alternatives to graphene. Overall, these findings offer valuable insights into the structural and electronic properties of multilayer borophene, paving the way for its integration into future nanotechnology applications.

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Ultra-stable metallic freestanding multilayer borophene with tunable work function

Zheng

Wang

et al. 2023

Applied Surface Science

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Effects of adatom species on the structure, stability, and work function of adatom-α-borophene nanocomposites

Abstract: Work function-tunable borophene-based electrode materials are of significant importance because they promote efficient carrier extraction/injection, thereby enabling electronic devices to achieve maximum energy conversion efficiency. Accordingly, determining the work function...

Cited by 10 publications

References 89 publications

Prediction of nodal-line fermion and phonon-mediated superconductivity in bilayer α-borophene

Prediction of nodal-line fermion and phonon-mediated superconductivity in bilayer α-borophene

Unraveling the Superior Stability of 3–5-Layer α7-Borophene

Ultra-stable metallic freestanding multilayer borophene with tunable work function

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