Evidence for Charge‐Trapping Inducing Polymorphic Structural‐Phase Transition in Pentacene

Abstract

Trapped‐charge‐induced transformation of pentacene polymorphs is observed by using in situ Raman spectroscopy and molecular dynamics simulations reveal that the charge should be localized in pentacene molecules at the interface with static intermolecular disorder along the long axis. Quantum chemical calculations of the intermolecular transfer integrals suggest the disorder to be large enough to induce Anderson‐type localization.