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Amorphous titanium dioxide TiO2 (a-TiO2) has been widely studied,particularly as a protective coating layer on semiconductors to preventcorrosion and promote electron-hole conduction in photoelectrochemicalreactions. The stability and longevity of a-TiO2 is strongly affected by thethickness and structural heterogeneity, implying that understanding thestructure properties of a-TiO2 is crucial for improving the performance. Thisstudy characterized the structural and electronic properties of a-TiO2 thinfilms (~17nm) grown on Si by Atomic Layer Deposition (ALD). Fluctuation spectraV(k) and angular correlation functions were determined with 4-dimensionalscanning transmission electron microscopy (4D-STEM), which revealed thedistinctive medium-range ordering in the a-TiO2 film. A realistic atomic modelof a-TiO2 was established guided by the medium-range ordering and thepreviously reported short-range ordering of a-TiO2 film, as well as theinteratomic potential. The structure was optimized by the StructOpt code usinga genetic algorithm that simultaneously minimizes energy and maximizes match toexperimental short- and medium-range ordering. The StructOpt a-TiO2 modelpresents an improved agreements with the medium-range ordering and the k-spacelocation of the dominant 2-fold angular correlations compared with atraditional melt-quenched model. The electronic structure of the StructOpta-TiO2 model was studied by ab initio calculation and compared to thecrystalline phases and experimental results. This work uncovered themedium-range ordering in a-TiO2 thin film and provided a realistic a-TiO2structure model for further investigation of structure-property relationshipsand materials design. In addition, the improved multi-objective optimizationpackage StructOpt was provided for structure determination of complex materialsguided by experiments and simulations.

Experimentally informed structure optimization of amorphous TiO2 films grown by atomic layer deposition