Theoretical ESR g Values in Rubrene and Oligoacenes: Implication to Molecular Orientation at Interfaces in Organic FETs

Abstract

Using density functional theory calculations, molecular g tensors are theoretically investigated for rubrene and oligoacenes. The anisotropy in the calculated g shifts of rubrene well explains experimental results observed by field-induced electron spin resonance (FI-ESR) measurements. We demonstrate that the combination of the FI-ESR technique and the calculation of molecular g tensor is a quite useful approach to determine the molecular orientation at interfaces in organic field-effect transistors.

Keywords:

• g tensor
• rubrene, oligoacene
• pentacene
• density functional theory
• electron spin resonance
• organic field-effect transistor

Acknowledgments

This work was partly supported by Grant-in-Aid for Scientific Research (No. 22340080) from JSPS.