Titanium dioxide has attracted lots of attention over the years for its photocatalytic properties. However, the large bandgap (3.0-3.2 eV) only allows a relatively small portion of the solar spectrum to be absorbed. As a result there has been significant interest over the last several years to find effective ways to lower the bandgap via dye-sensitization (1) and doping (2). In particular, nitrogen-doping has garnered much attention over the last few years (2).To shed light on the nature of the visible-light photoresponse of doped (N) and co-doped (Fe,N) TiO-2 rutile we have performed excited-state calculations using time-dependent density functional theory (TDDFT). We have also studied the lowest excitations using an active space variant of the high-level equation-of-motion coupled cluster (EOMCC) approach. This allows us to mitigate the numerical cost involved without significant loss of accuracy. As a second part of our talk we will present our efforts (3) towards accurately modeling ultrafast electron dynamics in excited systems using real-time time-dependent density functional theory (RT-TDDFT). We will briefly present some preliminary simulations of dye-sensitized TiO2 nanoparticles. We will make the necessary links to experimental data where applicable.

Excited state studies of doped (N) and co-doped (Fe,N) rutile TiO<sub>2</sub> and real-time TDDFT simulations of dye-sensitized TiO<sub>2</sub> nanoparticles

242nd National Meeting (2011)

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Excited state studies of doped (N) and co-doped (Fe,N) rutile TiO2 and real-time TDDFT simulations of dye-sensitized TiO2 nanoparticles

Excited state studies of doped (N) and co-doped (Fe,N) rutile TiO₂ and real-time TDDFT simulations of dye-sensitized TiO₂ nanoparticles