Charge‐Transfer States at Organic–Organic Interfaces: Impact of Static and Dynamic Disorders

• DOI: 10.1002/aenm.201803926
• Publication Date: 2019-02-14T13:31:50Z
• Authors: Zilong Zheng; Naga Rajesh Tummala; Tonghui Wang; Veaceslav Coropceanu; Jean‐Luc Brédas
• Keywords: 02 engineering and technology; 0210 nano-technology

Abstract Molecular dynamics simulations are combined with density functional theory calculations to evaluate the impact of static and dynamic disorders on energy distribution charge‐transfer (CT) states at donor–acceptor heterojunctions, such as those found in active layers organic solar cells. It is shown that each these two disorder components can be partitioned into contributions related energetic transport associated hole–electron electrostatic interaction energies. The methodology applied distributions CT representative bulk heterojunctions based poly‐3‐hexyl‐thiophene phenyl‐C 61 ‐butyric‐acid methyl ester. results indicate torsional fluctuations polymer backbones main source both for well levels. radiative nonradiative geminate recombination processes also discussed.