DFT-Assisted Polymorph Identification from Lattice Raman Fingerprinting

Natalia Bedoya-Martínez, Benedikt Schrode, Andrew O.F. Jones, Tommaso Salzillo, Christian Ruzié, Nicola Demitri, Yves H. Geerts, Elisabetta Venuti, Raffaele Guido Della Valle, Egbert Zojer, Roland Resel

Research output: Contribution to journalArticleResearchpeer-review

Abstract

A combined experimental and theoretical approach, consisting of lattice phonon Raman spectroscopy and density functional theory (DFT) calculations, is proposed as a tool for lattice dynamics characterization and polymorph phase identification. To illustrate the reliability of the method, the lattice phonon Raman spectra of two polymorphs of the molecule 2,7-dioctyloxy[1]benzothieno[3,2-b]benzothiophene are investigated. We show that DFT calculations of the lattice vibrations based on the known crystal structures, including many-body dispersion van der Waals (MBD-vdW) corrections, predict experimental data within an accuracy of ≪5 cm-1 (≪0.6 meV). Due to the high accuracy of the simulations, they can be used to unambiguously identify different polymorphs and to characterize the nature of the lattice vibrations and their relationship to the structural properties. More generally, this work implies that DFT-MBD-vdW is a promising method to describe also other physical properties that depend on lattice dynamics like charge transport.

Original languageEnglish
Pages (from-to)3690-3695
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume8
Issue number15
DOIs
Publication statusPublished - 3 Aug 2017

Fingerprint

Lattice vibrations
Polymorphism
Density functional theory
density functional theory
lattice vibrations
Raman spectroscopy
Charge transfer
Raman scattering
Structural properties
Physical properties
physical properties
Crystal structure
Raman spectra
crystal structure
Molecules
molecules
simulation

ASJC Scopus subject areas

  • Materials Science(all)

Fields of Expertise

  • Advanced Materials Science

Treatment code (Nähere Zuordnung)

  • Basic - Fundamental (Grundlagenforschung)

Cite this

DFT-Assisted Polymorph Identification from Lattice Raman Fingerprinting. / Bedoya-Martínez, Natalia; Schrode, Benedikt; Jones, Andrew O.F.; Salzillo, Tommaso; Ruzié, Christian; Demitri, Nicola; Geerts, Yves H.; Venuti, Elisabetta; Della Valle, Raffaele Guido; Zojer, Egbert; Resel, Roland.

In: Journal of Physical Chemistry Letters, Vol. 8, No. 15, 03.08.2017, p. 3690-3695.

Research output: Contribution to journalArticleResearchpeer-review

Bedoya-Martínez, N, Schrode, B, Jones, AOF, Salzillo, T, Ruzié, C, Demitri, N, Geerts, YH, Venuti, E, Della Valle, RG, Zojer, E & Resel, R 2017, 'DFT-Assisted Polymorph Identification from Lattice Raman Fingerprinting' Journal of Physical Chemistry Letters, vol. 8, no. 15, pp. 3690-3695. https://doi.org/10.1021/acs.jpclett.7b01634
Bedoya-Martínez, Natalia ; Schrode, Benedikt ; Jones, Andrew O.F. ; Salzillo, Tommaso ; Ruzié, Christian ; Demitri, Nicola ; Geerts, Yves H. ; Venuti, Elisabetta ; Della Valle, Raffaele Guido ; Zojer, Egbert ; Resel, Roland. / DFT-Assisted Polymorph Identification from Lattice Raman Fingerprinting. In: Journal of Physical Chemistry Letters. 2017 ; Vol. 8, No. 15. pp. 3690-3695.
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