Non-orthogonal Configuration Interaction Study on the Effect of Thermal Distortions on the Singlet Fission Process in Photoexcited Pure and B,N-Doped Pentacene Crystals.

ABSTRACT: The present computational work analyzes singlet fission (SF) as a pathway for multiplication of photogenerated excitons in crystalline polyacenes. Our study explores the well-known crystalline pentacene (C₂₂H₁₄) and the prospective and potentially interesting doped B,N-pentacene (BC₂₀NH₁₄). At the molecular level, the singlet fission process involves a pair of neighboring molecules and is based on the coupling between an excited singlet state (S₁S₀) and two singlet-coupled triplets (¹T₁T₁), which, typically, is influenced by an intermolecular charge transfer state. Taking data from periodic density functional theory and ab initio wave function calculations, we applied the non-orthogonal confi

SUBMITTER: Lopez X 

PROVIDER: S-EPMC10552079 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature