Molecular tuning of the magnetic response in organic semiconductors

Mcnellis ER, Schott S, Sirringhaus H, Sinova J (2018)

Publication Type: Journal article

Publication year: 2018

Journal

Physical Review Materials American Physical Society

Book Volume: 2

Article Number: 074405

Journal Issue: 7

DOI: 10.1103/PhysRevMaterials.2.074405

Abstract

We demonstrate an extreme variability and tunability of the molecular gyromagnetic coupling g-tensor with respect to the geometric and electronic structure in a much studied class of organic semiconductors (OSCs). This class of OSCs is composed of a structural theme of phenyl- and chalcogenophene (group XVI element containing, five-membered) rings and alkyl functional groups, and it forms the basis of several intensely studied high-mobility polymers and molecular OSCs. We show how in this class the g-tensor shifts, Δg, are determined by the effective molecular spin-orbit coupling (SOC), defined by the overlap of the atomic spin density and the heavy atoms in the polymers. We explain the dramatic variations in SOC with molecular geometry, chemical composition, functionalization, and charge dwell time, by using a first-principles theoretical model based on atomic spin populations. Our approach guides the tuning of the magnetic response of these and other OSCs by chemical synthesis.

Involved external institutions

Johannes Gutenberg-Universität Mainz (JGU) DE Germany (DE) University of Cambridge GB United Kingdom (GB)

How to cite

APA:

Mcnellis, E.R., Schott, S., Sirringhaus, H., & Sinova, J. (2018). Molecular tuning of the magnetic response in organic semiconductors. Physical Review Materials, 2(7). https://doi.org/10.1103/PhysRevMaterials.2.074405

MLA:

Mcnellis, Erik R., et al. "Molecular tuning of the magnetic response in organic semiconductors." Physical Review Materials 2.7 (2018).

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