Electronic Spectra of C-60 Films Using Screened Range Separated Hybrid Functionals

Chakravarty C., Aksu H., Maiti B., Dunietz B. D.

JOURNAL OF PHYSICAL CHEMISTRY A, vol.125, no.35, pp.7625-7632, 2021 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 125 Issue: 35
  • Publication Date: 2021
  • Doi Number: 10.1021/acs.jpca.1c04908
  • Journal Name: JOURNAL OF PHYSICAL CHEMISTRY A
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Applied Science & Technology Source, Aqualine, Aquatic Science & Fisheries Abstracts (ASFA), Artic & Antarctic Regions, Chemical Abstracts Core, Chimica, Compendex, Computer & Applied Sciences, EMBASE, INSPEC, MEDLINE
  • Page Numbers: pp.7625-7632
  • Çanakkale Onsekiz Mart University Affiliated: No

Abstract

We study computationally the electronic spectra of C-60 thin films using the recently developed density functional theory (DFT) framework combining a screened range separated hybrid (SRSH) functional with a polarizable continuum model (PCM). The SRSH-PCM approach achieves excellent correspondence between the frontier orbital's energy levels and the ionization potential and electron affinity of the molecular system at the condensed phase and consequently leads to high quality electronic excitation energies when used in time-dependent DFT calculations. Our calculated excited states reproduce the experimentally main reported spectral peaks at the 3.6-4.6 eV energy range and when addressing excitonic effects also reproduce the red-shifted spectral feature. Notably, we analyze the low-lying peak at 2.7 eV and associate it to an excitonic state.