Electronic properties of (TiO₂)₃₃ nanocrystals with nitrogen impurities at different facets: a DFT study

Theoretical and experimental investigation of the electronic and optical properties of pure and interstitial nitrogen -doped (TiO2)n cluster

“…To 101) Anatase TiO 2 Surfaces and discovered that N001 is the most stable doping arrangement, with the nitrogen atom on the (001) side of the interface. kakil et al (Kakil et al 2020) demonstrated that nitrogen doping in TiO 2 anatase is subsurface depth dependent in substitution and interstitial doped forms, and that nitrogen impurity locations are dependent on nanocrystal facet (Kakil et al 2021). They also investigated the formation of nitrogen impurity in TiO 2 nanoparticles and how the mid-gap state of TiO 2 nanocrystal is generated, as well as how the nitrogen impurity locations depend on facet of nanocrystal.…”