Highly in-plane anisotropic optical properties of fullerene monolayers

Yuan, Dingsheng; Pi, Hanqi; Jiang, Yi; Hu, Yuefang; Zhou, Liqin; Jia, Yujin; Su, Gang; Fang, Zhong; Weng, Hongming; Ren, Xinguo; Zhang, Wei

doi:10.1007/s11433-022-2032-7

Cited by 11 publications

(5 citation statements)

References 44 publications

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“…It can be seen that before and after the twist angle is added, the S r index is between 0.88 and 0.94, close to 1, indicating a large degree of electron-hole coincidence on the whole. In contrast to the degree of coincidence of electron holes, the degree of the separation of electron holes, namely the t-index, is the difference between the D-index and the average degree of the extension of electrons and holes in the CT direction, as shown in formula (3).…”

Section: Analysis Of the Opa Spectrum And Tpa Spectrummentioning

confidence: 99%

“…A C atom forms various carbon allotropes through three hybridized states of sp 3 , sp 2 and sp, such as diamond with sp 3 hybridization, 1 carbon nanotubes with sp 3 and sp 2 hybridization, 2 fullerene 3 and graphene. 4 Among them, the CRC bond formed by the sp hybrid state in graphyne (GY) [5][6][7][8] has the advantages of a linear structure, no cis-trans isomerism and high conjugacy, 9 and exhibits excellent electrical, optical, and photoelectric properties, and graphyne will become the key material for the next generation of new electronic and photoelectric devices.…”

Section: Introductionmentioning

confidence: 99%

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Physical mechanism on the linear spectrum and nonlinear spectrum in a twist bilayer graphdiyne nanodisk

Gai

Sheng

Wang

2023

Phys. Chem. Chem. Phys.

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Section: Analysis Of the Opa Spectrum And Tpa Spectrummentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Physical mechanism on the linear spectrum and nonlinear spectrum in a twist bilayer graphdiyne nanodisk

Gai

Sheng

Wang

2023

Phys. Chem. Chem. Phys.

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“…Many studies have been carried out on the mechanical properties and thermal stability of qHPC 60 and qTPC 60 [ 31 , 32 , 33 , 34 , 35 , 36 ]. Ying et al comprehensively studied the properties of the newly synthesized monolayer qHPC 60 film under axial tension using density functional theory (DFT) calculations and molecular dynamics (MD) simulations, using machine learning neuroevolutionary potentials [ 34 ]; the elasticity and fracture behavior of monolayer qHPC 60 are found to be strongly anisotropic.…”

Section: Introductionmentioning

confidence: 99%

Enhancing the Mechanical Stability of 2D Fullerene with a Graphene Substrate and Encapsulation

Han

et al. 2023

Nanomaterials

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Recent advancements have led to the synthesis of novel monolayer 2D carbon structures, namely quasi-hexagonal-phase fullerene (qHPC60) and quasi-tetragonal-phase fullerene (qTPC60). Particularly, qHPC60 exhibits a promising medium band gap of approximately 1.6 eV, making it an attractive candidate for semiconductor devices. In this study, we conducted comprehensive molecular dynamics simulations to investigate the mechanical stability of 2D fullerene when placed on a graphene substrate and encapsulated within it. Graphene, renowned for its exceptional tensile strength, was chosen as the substrate and encapsulation material. We compared the mechanical behaviors of qHPC60 and qTPC60, examined the influence of cracks on their mechanical properties, and analyzed the internal stress experienced during and after fracture. Our findings reveal that the mechanical reliability of 2D fullerene can be significantly improved by encapsulating it with graphene, particularly strengthening the cracked regions. The estimated elastic modulus increased from 191.6 (qHPC60) and 134.7 GPa (qTPC60) to 531.4 and 504.1 GPa, respectively. Moreover, we observed that defects on the C60 layer had a negligible impact on the deterioration of the mechanical properties. This research provides valuable insights into enhancing the mechanical properties of 2D fullerene through graphene substrates or encapsulation, thereby holding promising implications for future applications.

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“…Following the synthesis of graphullerene, first-principles calculations based on density functional theory (DFT) reported electronic, − mechanical, − thermal, and optical − , properties, as well as stability with respect to other hexagonal and tetragonal polymorphs. ,, However, the effects of the transition from bulk graphullerite to monolayer graphullerene and the influence of Mg atoms, present during the synthesis process, on the electronic and optical properties of graphullerene remain largely unexplored. Moreover, as a quasi-2D material, graphullerene is expected to exhibit weak nonlocal dielectric screening and enhanced electron–hole interactions that translate into strong excitonic effects governing its optical properties.…”

mentioning

confidence: 99%

“…Following the synthesis of graphullerene, first-principles calculations based on density functional theory (DFT) reported electronic, 4−7 mechanical, 8−10 thermal, 11 and optical [5][6][7]12 properties, as well as stability with respect to other hexagonal and tetragonal polymorphs. 7,8,13 However, the effects of the transition from bulk graphullerite to monolayer graphullerene and the influence of Mg atoms, present during the synthesis process, on the electronic and optical properties of graphullerene remain largely unexplored.…”

mentioning

confidence: 99%

Strongly Bound Excitons and Anisotropic Linear Absorption in Monolayer Graphullerene

Champagne,

Camarasa-Gómez,

Ricci

et al. 2024

Nano Lett.

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Graphullerene is a novel two-dimensional carbon allotrope with unique optoelectronic properties. Despite significant experimental characterization and prior density functional theory calculations, unanswered questions remain as to the nature, energy, and intensity of the electronic and optical excitations. Here, we present first-principles calculations of the quasiparticle band structure, neutral excitations, and absorption spectra of monolayer graphullerene and bulk graphullerite, employing the GW−Bethe− Salpeter equation (GW-BSE) approach. We show that strongly bound excitons dominate the absorption spectrum of monolayer graphullerene with binding energies up to 0.8 eV, while graphullerite exhibits less pronounced excitonic effects. Our calculations also reveal a strong linear polarization anisotropy, reflecting the inplane structural anisotropy from intermolecular coupling between neighboring C 60 units. We further show that the presence of Mg atoms, crucial to the synthesis process, induces structural modifications and polarizability effects, resulting in a ∼1 eV quasiparticle gap renormalization and a reduction in the exciton binding energy to ∼0.6 eV.

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Highly in-plane anisotropic optical properties of fullerene monolayers

Cited by 11 publications

References 44 publications

Physical mechanism on the linear spectrum and nonlinear spectrum in a twist bilayer graphdiyne nanodisk

Physical mechanism on the linear spectrum and nonlinear spectrum in a twist bilayer graphdiyne nanodisk

Enhancing the Mechanical Stability of 2D Fullerene with a Graphene Substrate and Encapsulation

Strongly Bound Excitons and Anisotropic Linear Absorption in Monolayer Graphullerene

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