TY - GEN
T1 - Visible-light photoresponse of nitrogen-doped TiO2
T2 - Excited state studies using time-dependent density functional theory and equation-of-motion coupled cluster methods
AU - Govind, Niranjan
AU - Rousseau, Roger
AU - Andersen, Amity
AU - Kowalski, Karol
PY - 2010
Y1 - 2010
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=79951989498&partnerID=8YFLogxK
U2 - 10.1557/proc-1263-y04-06
DO - 10.1557/proc-1263-y04-06
M3 - Conference contribution
AN - SCOPUS:79951989498
SN - 9781617822230
T3 - Materials Research Society Symposium Proceedings
SP - 7
EP - 12
BT - Computational Approaches to Materials for Energy
PB - Materials Research Society
ER -