Simple model for efficient search of high-mobility organic semiconductors

TL;DR

This paper introduces a simple analytical model that accurately predicts charge mobility in organic semiconductors, facilitating the rapid identification of high-mobility materials for organic electronics.

Contribution

The authors develop a new, efficient analytical model that outperforms existing methods like the Marcus model in predicting charge mobility across various organic semiconductors.

Findings

Model accurately predicts charge mobility in diverse organic semiconductors.

Outperforms the Marcus model in screening for high-mobility materials.

Potential to accelerate discovery of high-performance organic electronic materials.

Abstract

High charge mobility in active layers of organic electronic devices is often necessary for their efficient operation. As a result, search for high-mobility materials among the plethora of synthesizable organic semiconductors is of paramount importance for organic electronics. However, a model for rapid but reliable prediction of charge mobility in various organic semiconductors is still lacking. To solve this issue, we propose a simple analytical model that considers the most essential factors governing the charge transport in these materials: intermolecular electronic coupling, charge delocalization, electron-phonon interaction, and static and dynamic disorder. The suggested model efficiently predicts charge mobility for organic semiconductors of various chemical structures and sizes, and significantly outperforms another approach usually used for screening of organic semiconductors, - Marcus model, - which overlooks high-mobility materials possessing small conjugated cores. We thus anticipate that the suggested model is an efficient tool for the search of the high-mobility organic semiconductors, and its possible integration with crystal structure prediction can boost the development of organic electronics.