Anatase titanium
dioxide is a highly promising material for memristors
and photocatalysis. Multiple electronic transport processes are known
to be influenced by defects in nanoscale anatase. Hence, in this study,
we examine charge transport due to defects with respect to the fabrication
of nanometer-thin TiO2 films via kinetic Monte Carlo (kMC).
A compact kMC model for metal–oxide–semiconductor (MOS)
and metal–oxide–metal (MOM) structures comprising TiO2 was parametrized by the electronic properties of TiO2 in agreement with the literature, in particular, spectroscopic
studies and DFT calculations on defects in anatase. kMC simulations
of MOS structures were refined, for the first time, by separate drift-diffusion
simulations on the band bending in p+-Si substrates as
well as by barrier heights adjusted for the Fermi level pinning effect.
Referring to the impact of specific TiO2 film growth methods
and postgrowth treatments on the parameters for defect energies in
particular, electrical jV characteristics of material
stacks fabricated by PVD and CVD methods, as reported in the literature,
were reproduced computationally at high accuracy. Thus, conclusions
on the dependence of electron trap levels in anatase on the sample
processing could be drawn from this kMC-based computational analysis,
attributing defects in TiO2 to shallow titanium interstitials
(Tiint) or deep oxygen vacancies (VO), depending
on the fabrication methods.