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

Gai, Xinwen; Sheng, Hao; Wang, Jingang

doi:10.1039/d3cp01858j

Cited by 5 publications

(3 citation statements)

References 45 publications

(62 reference statements)

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“…The UV-Vis spectra, ECD spectra, TMD and Raman spectra of the system were generated using Origin 2022 software [ 37 ]. Furthermore, employing the VMD program [ 38 ], we plotted the CDD diagram, TEDM, TMDM, IGMH and ESP of the system [ 39 , 40 , 41 ]. Additionally, the vibration modes of 1-meso and 1-rac were depicted using GaussView, while the magnetic induced current density was illustrated using the AICD program [ 42 ].…”

Section: Calculation Methodsmentioning

confidence: 99%

The Physical Mechanism of Linear and Nonlinear Optical Properties of Nanographene-Induced Chiral Inversion

Yang,

Gai,

Zou

et al. 2024

Molecules

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Based on density functional theory (DFT) and wave function analysis, the ultraviolet and visible spectrophotometry (UV-Vis) spectra and Raman spectra of 1-meso and 1-rac obtained by the chiral separation of chiral nanographenes are theoretically investigated. The electron excitation properties of 1-meso and 1-rac are studied by means of transition density matrix (TDM) and charge density difference (CDD) diagrams. The intermolecular interaction is discussed based on an independent gradient model based on Hirshfeld partition (IGMH). The interaction of 1-meso and 1-rac with the external environment is studied using the electrostatic potential (ESP), and the electron delocalization degree of 1-meso and 1-rac is studied based on the magnetically induced current under the external magnetic field. Through the chiral separation of 1-rac, two enantiomers, 1-(P, P) and 1-(M, M), were obtained. The electrical–magnetic interaction of the molecule is revealed by analyzing the electron circular dichroism (ECD) spectra of 1-meso, 1-(P, P) and 1-(M, M), the transition electric dipole moment (TEDM) and the transition magnetic dipole moment (TMDM). It is found that 1-(P, P) and 1-(M, M) have opposite chiral properties due to the inversion of the structure.

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Section: Calculation Methodsmentioning

confidence: 99%

The Physical Mechanism of Linear and Nonlinear Optical Properties of Nanographene-Induced Chiral Inversion

Yang,

Gai,

Zou

et al. 2024

Molecules

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“…The smaller the energy gap is, the easier it is for electrons to be excited to the LUMO, which is more conducive to obtaining higher chemical reactivity and photon utilization. [64,65] FMOs are the most interesting molecular orbitals because they are essential for understanding the process of charge transfer. The FMOs of all five molecules and the position of their electron delocalization on the molecules are presented in Fig.…”

Section: Molecular Structures and Fmosmentioning

confidence: 99%

Rational molecular engineering towards efficient heterojunction solar cells based on organic molecular acceptors

Zhang 张,

Song 宋,

Ma 马

et al. 2024

Chinese Phys. B

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The selection of photoactive layer materials for organic solar cells (OSCs) is an essential link in the photoelectric conversion process. It is well known that chlorophyll is a rich pigment in nature and is extremely valuable for photosynthesis. However, there is little research on how to improve the efficiency of chlorophyll-based OSCs by matching chlorophyll derivatives with excellent non-fullerene acceptors to form heterojunctions. Therefore, in this study, we utilize a chlorophyll derivative Ce6Me3 as a donor material and investigate the performance of its heterojunction with acceptor materials. Through density functional theory, the photoelectric performances of acceptors, including the fullerene derivative PC71BM and the terminal halogenated non-fullerene DTBCIC series, are compared in detail. It is found that DTBCIC-Cl has better planarity, light absorption, electron affinity, charge reorganization energy and charge mobility than others. Ce6Me3 has good energy level matching and absorption spectral complementarity with the investigated acceptor molecules and also shows good electron donor properties. Furthermore, the designed Ce6Me3/DTBCIC interfaces have improved charge separation and reorganization rates (KCS/KCR) compared with the Ce6Me3/PC71BM interface. This research provides a theoretical basis for the design of photoactive layer materials for chlorophyll-based OSCs.

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“…The alternative distribution of benzene rings and alkyne chains in the in-plane network of GDY single cell provides a decent platform for electronic structure regulation and twisted structure enrichment. Although GDY-based twisted moiré superlattice research is still in its infancy, − a brand-new horizon may be disclosed for mysterious exciton behavior revelation and effective strategy exploration toward better quantum emission.…”

Section: Introductionmentioning

confidence: 99%

Exciton Localization Modulated by Ultradeep Moiré Potential in Twisted Bilayer γ-Graphdiyne

Liu,

Dai,

Bai

et al. 2024

J. Am. Chem. Soc.

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Twisted moirésuperlattice is featured with its moirépotential energy, the depth of which renders an effective approach to strengthening the exciton−exciton interaction and exciton localization toward high-performance quantum photonic devices. However, it remains as a long-standing challenge to further push the limit of moirépotential depth. Herein, owing to the p z orbital induced band edge states enabled by the unique sp-C in bilayer γ-graphdiyne (GDY), an ultradeep moirépotential of ∼289 meV is yielded. After being twisted into the hole-to-hole layer stacking configuration, the interlayer coupling is substantially intensified to augment the lattice potential of bilayer GDY up to 475%. The presence of lateral constrained moireṕ otential shifts the spatial distribution of electrons and holes in excitons from the regular alternating mode to their respective separated and localized mode. According to the well-established wave function distribution of electrons contained in excitons, the AA-stacked site is identified to serve for exciton localization. This work extends the materials systems available for moirésuperlattice design further to serial carbon allotropes featured with benzene ring-alkyne chain coupling, unlocking tremendous potential for twistronic-based quantum device applications.

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

Abstract: The OPA, TPA, ECD spectra and PDOS of a twist bilayer graphdiyne nanodisk (TwBLGDY-ND) were investigated by using a variety of quantum chemistry and wave function analyses.

Cited by 5 publications

References 45 publications

The Physical Mechanism of Linear and Nonlinear Optical Properties of Nanographene-Induced Chiral Inversion

The Physical Mechanism of Linear and Nonlinear Optical Properties of Nanographene-Induced Chiral Inversion

Rational molecular engineering towards efficient heterojunction solar cells based on organic molecular acceptors

Exciton Localization Modulated by Ultradeep Moiré Potential in Twisted Bilayer γ-Graphdiyne

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