JOURNAL ARTICLE

Neutral-to-ionic photoinduced phase transition of tetrathiafulvalene-p-chloranil by electronic and vibrational excitation: A real-time nuclear–electronic dynamics simulation study.

  • Published In: Journal of Chemical Physics, 2023, v. 159, n. 5. P. 1 1 of 3

  • Database: Academic Search Ultimate 2 of 3

  • Authored By: Hanada, Tatsuki; Uratani, Hiroki; Nakai, Hiromi 3 of 3

Abstract

This article focuses on the photoinduced phase transition (PIPT) between neutral (N) and ionic (I) phases in tetrathiafulvalene-p-chloranil (TTF–CA), a charge transfer complex. Using nonadiabatic molecular dynamics simulations combined with density-functional tight binding (DFTB) electronic structure calculations, the study investigates whether vibrational excitation alone can induce the N → I PIPT, which had previously been unconfirmed. The results demonstrate that vibrational modes around 500 and 1600 cm⁻¹, which strongly couple electronic and nuclear motions (vibronic coupling), can drive the N → I transition under infrared laser excitation. These findings suggest the feasibility of inducing the N → I PIPT in TTF–CA via vibrational excitation, expanding understanding of light-driven phase transitions in molecular materials.

Additional Information

  • Source:Journal of Chemical Physics. 2023/08, Vol. 159, Issue 5, p1
  • Document Type:Article
  • Subject Area:Science
  • Publication Date:2023
  • ISSN:0021-9606
  • DOI:10.1063/5.0159424
  • Accession Number:169805938
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