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Microscopic Study of Molecular Double Doping.

Thomas Bathe¹, Chuan-Ding Dong¹, Stefan Schumacher^1,2

¹Department of Physics and Center for Optoelectronics and Photonics Paderborn (CeOPP), Paderborn University, Warburger Strasse 100, 33098 Paderborn, Germany.

The Journal of Physical Chemistry. A

|March 24, 2022

Summary

This summary is machine-generated.

Double doping in organic semiconductors (OSCs) uses one dopant to create two charge carriers, boosting efficiency. This study theoretically confirms double charge transfer in a CN6-CP:bithiophene-thienothiophene system, forming polarons and a dianion dopant.

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Area of Science:

Materials Science
Physical Chemistry
Organic Electronics

Background:

Molecular doping is crucial for enhancing organic semiconductor (OSC) performance.
Double doping, where a single dopant induces two charge carriers, is a recent advancement.
Understanding the mechanisms of double doping is key to optimizing OSCs.

Purpose of the Study:

To theoretically investigate p-type molecular double doping in a specific OSC system.
To analyze the charge transfer dynamics and resulting electronic structures.
To explore the vibrational and optical properties associated with double doping.

Main Methods:

Density Functional Theory (DFT) calculations for the electronic ground state.
Analysis of a molecular complex comprising two OSC oligomers and one CN6-CP dopant.
Time-dependent DFT (TD-DFT) for calculating the near-infrared optical absorption spectrum.

Main Results:

Explicit demonstration of double integer charge transfer from OSCs to the dopant.
Formation of two individual polarons on OSC molecules and a dianion dopant.
Vibrational and infrared absorption spectra correlate with charged isolated species.
Near-infrared optical absorption shows polaron excitations and charge transfer features.

Conclusions:

Theoretical confirmation of p-type double doping in the studied CN6-CP:bithiophene-thienothiophene system.
The findings provide insights into the electronic and optical properties of double-doped OSCs.
This work supports the potential of double doping to enhance OSC efficiency.