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 publicationMaterials Research Society Symposium Proceedings
Pages7-12
Number of pages6
Volume1263
Publication statusPublished - 2010
Event2010 MRS Spring Meeting - San Francisco, CA, United States
Duration: Apr 5 2010Apr 9 2010

Other

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

Fingerprint

Time and motion study
Excited states
Equations of motion
Density functional theory
equations of motion
Nitrogen
density functional theory
nitrogen
excitation
rutile
embedding
Ground state
ground state
Electronic states
Discrete Fourier transforms
Energy gap
Nanoparticles
nanoparticles
electronics

ASJC Scopus subject areas

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

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 Materials Research Society Symposium Proceedings (Vol. 1263, pp. 7-12)

Visible-light photoresponse of nitrogen-doped TiO2 : Excited state studies using time-dependent density functional theory and equation-of-motion coupled cluster methods. / Govind, Niranjan; Rousseau, Roger; Andersen, Amity; Kowalski, Karol.

Materials Research Society Symposium Proceedings. Vol. 1263 2010. p. 7-12.

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

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 Materials Research Society Symposium Proceedings. vol. 1263, pp. 7-12, 2010 MRS Spring Meeting, San Francisco, CA, United States, 4/5/10.
Govind, Niranjan ; Rousseau, Roger ; Andersen, Amity ; Kowalski, Karol. / Visible-light photoresponse of nitrogen-doped TiO2 : Excited state studies using time-dependent density functional theory and equation-of-motion coupled cluster methods. Materials Research Society Symposium Proceedings. Vol. 1263 2010. pp. 7-12
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