Pulse-Induced Dynamics of a Charge-Transfer Complex from First Principles.

ABSTRACT: The ultrafast dynamics of charge carriers in organic donor-acceptor interfaces are of primary importance to understanding the fundamental properties of these systems. In this work, we focus on a charge-transfer complex formed by quaterthiophene p-doped by tetrafluoro-tetracyanoquinodimethane and investigate electron dynamics and vibronic interactions also at finite temperatures by applying a femtosecond pulse in resonance with the two lowest energy excitations of the system with perpendicular and parallel polarization with respect to the interface. The adopted ab initio formalism based on real-time time-dependent density-functional theory coupled to Ehrenfest dynamics enables monitoring the dynamical charge transfer across the interface and assessing the role played by the nuclear m

SUBMITTER: Jacobs M 

PROVIDER: S-EPMC10614200 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature