Theoretical study on a high-efficient porphyrin-sensitizer in a local electric field: How does the local electric field affects the performance of dye-sensitized solar cells?

A New Way to Predict the Efficiency of Optical Limiters without Providing an Experiment: Processing of TDDFT Calculations for the Case of Pure Two-Photon Absorption

“…The fitting of calculated absorbance with eq gives the smoothed curves ( R 2 > 0.9). Deviation from linearity is observed at high values of electric fields, which can be associated with an orbital distortion. , This, in turn, leads to disturbing the distribution of electron clouds involved in orbitals, which results in a higher overlap during electron transitions . For this reason, in simulations, we have a picture similar to multiphoton absorption, which is observed in laser experiments.…”

Electrostatic Field-Induced Oscillator Strength Focusing in Molecules

“…Previous studies found that the application of electrostatic fields to molecules can perturb their geometries and produce large effects on their transition dipole moments and frontier molecular orbitals, including changes in their energy-level ordering. − The influence of electric fields on the optical absorption properties of molecules and semiconductors has long been studied theoretically (under conditions that allowed perturbative treatments) − and experimentally. − The red shift of absorption spectra associated with applied fields is typically explained by the Franz–Keldysh − or Stark effects, , while, for semiconductor superlattices, a blue shift and absorption coefficients that oscillate as a function of the inverse field intensity were explained as a Wannier–Stark effect . The influence of electric fields on the optical absorption properties of dye molecules, as well as on their interactions with substrates in dye-sensitized solar cells, is usually described as arising from Stark effects. − , Reference suggests that electric fields of appropriate strength and direction (parallel to the molecular dipole moment) can significantly increase the efficiency of dye-sensitized solar cells by considerably increasing the dipole moment of the dye. The strategies pursued in these earlier studies did not produce significant enhancements of chromophore OSs in the UV–vis window .…”

“…31 The influence of electric fields on the optical absorption properties of dye molecules, as well as on their interactions with substrates in dye-sensitized solar cells, is usually described as arising from Stark effects. [28][29][30]36 Reference 30 suggests that electric fields of appropriate strength and direction (parallel to the molecular dipole moment) can significantly increase the efficiency of dyesensitized solar cells by considerably increasing the dipole moment of the dye. The strategies pursued in these earlier studies did not produce significant enhancements of chromophore OSs in the UV−vis window.…”

Effects of the bridge unit in D‐π‐A architecture to improve light harvesting efficiency at DSSCs: A first principle theoretical study

“…The metalbased DSSCs have highest conversation efficiency and the main defect is not environmentally friendly. The metal-based dyes have difficult synthesis and purification processes [9][10][11][12][13][14][15]. However, organic sensitizers have benign ecofriendly, molar extinction coefficients very high and practically very easy to preparation techniques [16][17][18][19].…”