Visible light absorption of N-doped TiO2 rutile using (LR/RT)-TDDFT and active space EOMCCSD calculations

N. Govind, K. Lopata, R. Rousseau, A. Andersen, K. Kowalski

Research output: Contribution to journalArticlepeer-review

21 Citations (Scopus)


We have performed detailed ground- and excited-state calculations of pure and N-doped TiO2 rutile to model and analyze the experimentally observed UV/vis spectrum. Using our embedding model, we have performed both linear response (LR) and real-time (RT) TDDFT calculations of the excited states of the pure and N-doped systems. We have also studied the lowest excitations using high-level active space equation-of-motion coupled cluster (EOMCC) approaches involving all single and interband double excitations. We compare and contrast the nature of the excitations in detail for the pure and doped systems and also provide an analysis of the excited-state density using our RT-TDDFT calculations. Our calculations indicate a lowering of the band gap and verify the role of the N3- states on the observed spectrum of N-doped TiO2 rutile as suggested by experimental findings. Both RT-TDDFT and EOMCC calculations show that the excitations in pure TiO2 are more delocalized compared with the N-doped system.

Original languageEnglish
Pages (from-to)2696-2701
Number of pages6
JournalJournal of Physical Chemistry Letters
Issue number21
Publication statusPublished - Nov 3 2011

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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