Three-photon-induced singlet excited-state absorption for tunable ultrafast optical-limiting in distyrylbenzene: a first-principles study

Abstract

The ground and first singlet excited state absorption in distyrylbenzene(DSB) are simulated based on the linear-response time dependent density functional theory(LR-TDDFT). It is found that distyrylbenzene shows strong reverse saturable...

Ultrafast optical limiting ability of trans-stilbene enhanced and broadened by a donor–π–acceptor structure

“…Our previous investigations revealed that trans -stilbene (TSB) has great potential as an OL material based on three-photon absorption-induced excited state absorption (3PA–ESA). 31 However, it is shown in the present paper that the main transitions of the GSA and ESA bands in TSB are mostly local excitations. Therefore, considering the descriptions in the above paragraphs, we designed four TSB derivatives with a D–π–A structure.…”

“…41 The validation of the present applied exchange–correlation functional has been illustrated in our previous work. 31,37,38 It was shown that the computational results obtained using the functionals with a roughly 50% HF component, for instance BHandHLYP, can be in good agreement with the experimental measurements. 31,37 This is also true for the present investigated molecule TSB, as will be shown in the coming sections.…”

“…It was shown that the ESA spectra of a series of systems predicted based on this method are in good agreement with the experimental measurements. 31,[37][38][39] The GSA and ESA spectra were calculated by incorporating cyclohexane solvent effects using the polarizable continuum model (PCM), which was done to ensure consistency with experimental measurements. 40 The intensities of the absorption spectra were described by the calculated transition oscillator strengths, and the excitation energies were broadened using the Lorentzian function with a full-width at half-maximum (FWHM) of 0.4 eV.…”

Effects of aggregation on the structures and excited-state absorption for zinc phthalocyanine

“…The presently applied exchange-correlation functional and the basis set also have been validated in the previous papers. 26,31,32 These calculations are performed for the molecules with ground state geometry due to the time needed for the geometry relaxation normally being longer than the ESA process. An elaborate discussion on the effect of geometry relaxation on ESA is given in ref.…”

“…[28][29][30] In addition, the accuracy of this method has also been well tested. [31][32][33] This article is organized as follows. In the next section, we describe the methods and computational details to simulate the aggregation of ZnPc and the ESA.…”