Related Experiment Video
Updated: May 15, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Direct All-Atom Nonadiabatic Semiclassical Simulations for Electronic Absorption Spectroscopy of Organic Photovoltaic
Zengkui Liu1,2,3,4, Xiang Sun1,2,3,4,5
1Division of Arts and Sciences, NYU Shanghai, 567 West Yangsi Road, Shanghai 200124, China.
Abstract:
We investigate the linear absorption spectra of the organic photovoltaic nonfullerene acceptor Y6 in chloroform using perturbative and nonperturbative approaches with atomistic details. Direct nonadiabatic semiclassical mapping dynamics reveal population and coherence evolution during and after ultrafast light pulse, revealing dominant absorption to the S1 state and subsequent oscillatory polarization. The simulated spectra accurately reproduce experimental peak positions and broadening, corresponding to transitions from the ground state to the S1, S2, and S6 excited states. Time-dependent radial distribution functions offer atomistic insights into solvent reorganization in response to charge redistribution. These findings enhance the understanding of nonadiabatic dynamics in Y6 and provide a consistent protocol for simulating electronic spectroscopy in condensed-phase systems.
More Related Videos
11:44Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds
Published on: October 18, 2018
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
Related Concept Videos
UV–Vis Spectroscopy: Molecular Electronic Transitions
UV–Vis Spectroscopy of Conjugated Systems
One of the factors influencing λmax is the extent...
Molecular Spectroscopy: Absorption and Emission
UV–Vis Spectrometers
IR and UV–Vis Spectroscopy of Aldehydes and Ketones
Atomic Spectroscopy: Absorption, Emission, and Fluorescence