Molecular Design Principles for Magneto-Electric Materials

All-Electric Susceptibilities Relevant to Optimal Molecular Chromophores

Alexander J.T. Lou, Elizabeth F.C. Dreyer, Stephen C. Rand, Tobin J Marks

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Magneto-electric (M-E) response at the molecular level arises from the interaction of matter with the electric and magnetic fields of light, and can manifest itself as nonlinear M-E magnetization (MNL) or M-E rectification (PNL). However, there is presently a limited understanding of how molecular material properties impact M-E response. Here we investigate the relationship between M-E nonlinear coefficients and the third-order electric susceptibility, χ(3), finding that MNL is proportional to χxxxx (3) while PNL scales with χzzxx (3) due to a cascaded nonlinearity. By applying a sum-over-states (SOS) expression for the elements of χ(3) to valence-bond charge-transfer (VB-CT) models, we formulate practical guidelines for the design of materials expected to exhibit enhanced M-E properties. On this basis, we predict that many conventional nonlinear optical chromophores with large values of χxxxx (3) may be suitable for generating optical magnetism at low intensities. In the case of M-E rectification, analysis of Λ-shaped, X-shaped, and octupolar VB-CT models suggests that their molecular structures can be tuned to enhance the response by maximizing χzzxx (3). In particular, octupolar molecules with a predominantly CT character ground state and Λ-shaped chromophores with weakly conjugated bridges between donor and acceptor moieties should promote off-diagonal nonlinearity and M-E rectification.

Original languageEnglish
Pages (from-to)16491-16500
Number of pages10
JournalJournal of Physical Chemistry C
Volume121
Issue number30
DOIs
Publication statusPublished - Aug 3 2017

Fingerprint

rectification
Chromophores
chromophores
Charge transfer
magnetic permeability
Magnetism
nonlinearity
charge transfer
Ground state
Molecular structure
valence
Magnetization
Materials properties
Electric properties
Electric fields
Magnetic fields
Molecules
molecular structure
magnetization
ground state

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Molecular Design Principles for Magneto-Electric Materials : All-Electric Susceptibilities Relevant to Optimal Molecular Chromophores. / Lou, Alexander J.T.; Dreyer, Elizabeth F.C.; Rand, Stephen C.; Marks, Tobin J.

In: Journal of Physical Chemistry C, Vol. 121, No. 30, 03.08.2017, p. 16491-16500.

Research output: Contribution to journalArticle

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