Excited-state absorption for zinc phthalocyanine from linear-response time-dependent density functional theory

Abstract

We perform accurate quantum mechanical calculations and analysis for the absorption of ZnPc in the first singlet excited state.

Effect of a Dielectric Spacer on Electronic and Electromagnetic Interactions at Play in Molecular Exciton Decay at Surfaces and in Plasmonic Gaps

“…To compare the decay rates owing to electronic and electromagnetic interactions, we focus on the Purcell factor and radiative rate enhancement calculated at the gap plasmon resonance frequency ω = 1.8 eV using classical electrodynamic simulations. Resonant Γ R and Γ NR are then obtained considering the typical value of the transition dipole μ = 3.9 au (3.3 × 10 –29 C m) characterizing ZnPP, ZnPc, and H2Pc molecular luminescence. ,− For Γ RET , we relied on the robust character of the RET rates calculated for different molecule/surface combinations (see discussion of Figure ). For the order-of-magnitude comparison between different decay channels (see the vertical scale in Figure ), we then used the WPP results for the ZnPP/NaCl/Cu(100) case.…”

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

“…The exchange correlation functional named BHandHLYP and the basis set 6-311G(d,p) were used in the computations. The validation of the used functional and basis set has been well illustrated in our previous work, 40,44 where five different exchange-correlation functionals with different percentages of exact Hartree-Fock components have been checked. It was shown that the functionals with roughly 50% of the HF component are recommended, such as BHandHLYP.…”

“…The validation of this method has been well tested on the systems such as phthalocyanine, distyrylbenzene and 3-methylthiophenes. 40,44,45 One of the most important advantages of this method over QR-TDDFT is that the computational cost is scaling as only N 4 , which is much cheaper compared with QR-TDDFT. It should also be mentioned that the RT-TDDFT (real-time time-dependent density functional theory) method for the ESA proposed by Fischer et al allows N 3 scaling when local functionals are used.…”

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

“…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.…”