Hole transport properties are modeled for two polymorphs of pentacene: the single crystal polymorph and the thin film polymorph relevant for organic thin-film transistor applications. Electronic couplings are evaluated in the standard dimer approach but also considering a cluster approach in which the central molecule is surrounded by a large number of molecules quantum-chemically described. The effective electronic couplings suitable for the parametrization of a tight-binding model are derived either from the orthogonalization scheme limited to HOMO orbitals and from the orthogonalization of the full basis of molecular orbitals. The angular dependent mobilities estimated for the two polymorphs using the predicted pattern of couplings display different anisotropy characteristics as suggested from experimental investigations.

Canola, S., Pecoraro, C., Negri, F. (2016). Dimer and cluster approach for the evaluation of electronic couplings governing charge transport: Application to two pentacene polymorphs. CHEMICAL PHYSICS, 478, 130-138 [10.1016/j.chemphys.2016.04.004].

Dimer and cluster approach for the evaluation of electronic couplings governing charge transport: Application to two pentacene polymorphs

CANOLA, SOFIA;NEGRI, FABRIZIA
2016

Abstract

Hole transport properties are modeled for two polymorphs of pentacene: the single crystal polymorph and the thin film polymorph relevant for organic thin-film transistor applications. Electronic couplings are evaluated in the standard dimer approach but also considering a cluster approach in which the central molecule is surrounded by a large number of molecules quantum-chemically described. The effective electronic couplings suitable for the parametrization of a tight-binding model are derived either from the orthogonalization scheme limited to HOMO orbitals and from the orthogonalization of the full basis of molecular orbitals. The angular dependent mobilities estimated for the two polymorphs using the predicted pattern of couplings display different anisotropy characteristics as suggested from experimental investigations.
2016
Canola, S., Pecoraro, C., Negri, F. (2016). Dimer and cluster approach for the evaluation of electronic couplings governing charge transport: Application to two pentacene polymorphs. CHEMICAL PHYSICS, 478, 130-138 [10.1016/j.chemphys.2016.04.004].
Canola, Sofia; Pecoraro, Claudia; Negri, Fabrizia
File in questo prodotto:
Eventuali allegati, non sono esposti

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/575205
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 10
  • ???jsp.display-item.citation.isi??? 10
social impact