Visible-light photoresponse of nitrogen-doped TiO2: Excited state studies using time-dependent density functional theory and equation-of-motion coupled cluster methods

Niranjan Govind, Roger Rousseau, Amity Andersen, Karol Kowalski

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

To shed light on the nature of the electronic states at play in N-doped TiO2 nanoparticles, we have performed detailed ground and excited state calculations on pure and N-doped TiO2 rutile using an embedding model. We have validated our model by comparing ground-state embedded results with those obtained from periodic DFT calculations. Our results are consistent with periodic calculations. Using this embedding model we have performed B3LYP based TDDFT calculations of the excited state spectrum. We have also studied the lowest excitations using high-level equation-of-motion coupled cluster (EOMCC) approaches involving all single and inter-band double excitations. We compare and contrast the nature of the excitations in detail for the pure and doped systems using these calculations. Our calculations indicate a lowering of the bandgap and confirm the role of the N3- states on the UV/Vis spectrum of N-doped TiO2 rutile supported by experimental findings.

Original languageEnglish
Title of host publicationComputational Approaches to Materials for Energy
Pages7-12
Number of pages6
Publication statusPublished - Dec 1 2010
Event2010 MRS Spring Meeting - San Francisco, CA, United States
Duration: Apr 5 2010Apr 9 2010

Publication series

NameMaterials Research Society Symposium Proceedings
Volume1263
ISSN (Print)0272-9172

Other

Other2010 MRS Spring Meeting
CountryUnited States
CitySan Francisco, CA
Period4/5/104/9/10

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Fingerprint Dive into the research topics of 'Visible-light photoresponse of nitrogen-doped TiO<sub>2</sub>: Excited state studies using time-dependent density functional theory and equation-of-motion coupled cluster methods'. Together they form a unique fingerprint.

  • Cite this

    Govind, N., Rousseau, R., Andersen, A., & Kowalski, K. (2010). Visible-light photoresponse of nitrogen-doped TiO2: Excited state studies using time-dependent density functional theory and equation-of-motion coupled cluster methods. In Computational Approaches to Materials for Energy (pp. 7-12). (Materials Research Society Symposium Proceedings; Vol. 1263).