Nonlinear optical properties and optimization strategies of D-π-A type phenylamine derivatives in the near-infrared region

Jia, Wei; Yang, Junyi; Li, Yuanzuo; Ye, Song

doi:10.1016/j.saa.2022.121539

Cited by 8 publications

(3 citation statements)

References 68 publications

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“…Exploring the two‐photon transition mechanism of microscopic particles is helpful for understanding the relationship between particle structure and properties and provides a theoretical foundation for the subsequent design of molecules with excellent nonlinear absorption property [59, 60]. The dominant two‐photon transition channels are plotted in Figure 6.…”

Section: Resultsmentioning

confidence: 99%

“…The process of a molecule simultaneously absorbing two photons to a higher‐order excited state is accompanied by charge‐transfer; thus, it is necessary to explore the ICT characteristics of the dominant transition channel during TPA. The isosurface diagram of CDD [60, 61] is able to represent the gain and loss of electrons during excitation transfer, where blue is the negative isosurface and represent the decrease in the number of electrons in the excited state relative to the ground state, and green indicates the opposite. The matrix membered of the CTM is expressed as follows: (A, B) = Θ(A, hole)*Θ(B, electron) [62–64], where Θ(A, hole) is the ratio of A atoms or fragments in the hole.…”

Section: Resultsmentioning

confidence: 99%

“…The process of a molecule simultaneously absorbing two photons to a higher-order excited state is accompanied by charge-transfer; thus, it is necessary to explore the ICT characteristics of the dominant transition channel during TPA. The isosurface diagram of CDD [60,61] S1. redistribution occurring at site A.…”

Section: F I G U R Ementioning

confidence: 99%

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Tunable third‐order NLO properties of acene derivatives with molecular structural modification

Wei,

Yang,

Yang

et al. 2024

Int J of Quantum Chemistry

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The substitution of heteroatoms and the expansion of π‐conjugated units have significant effects on the photoelectric properties of polycyclic aromatic hydrocarbons (PAHs). In this study, based on the experimental molecule PBC, 10 acene derivatives containing the pyrrole group were designed by three strategies: (1) changing the connection position of the pyrrole group, (2) exchanging the position of the N atom, and (3) increasing the length of the π‐linker. Density functional theory (DFT) was used to optimize the molecular geometric structure. Time‐dependent density functional theory (TD‐DFT) was used to calculate the relevant parameters of the excited states. The results show that both of the pyrrole group and the N atom in the para‐position, and the addition of the π‐linker can reduce the energy gap, cause redshift of the linear absorption peak, and increase the two photon absorption (TPA) cross‐section. The analyses of the charge density difference (CDD) and the charge‐transfer matrix (CTM) proved that the electron transfer is mainly concentrated in the π‐linker. Moreover, the participation of the multi‐ring skeleton on both sides decreases gradually with the increase of the length of the π‐linker. The length of the π‐linker changes the dominant transition channel and intramolecular charge‐transfer (ICT) characteristics of TPA, thus affecting the transition dipole moments and nonlinear absorption properties. The second hyperpolarizability of the designed molecule PBI5‐p5 is also significantly superior to that of similar materials reported. It is expected that the above molecular design strategies and comprehensive analysis of nonlinear optical (NLO) properties could provide theoretical support for the research on acene derivatives.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%