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Doped tin dioxide (SnO2) is an important semiconductor that is already used in diverse applications. However, to determine the entire potential of this material in more advanced applications of optoelectronics, further improvements in electrical properties are necessary. In this work, we perform an extensive search for useful substitutional dopants of SnO2. We use a well-converged protocol to scan the entire periodic table for dopants, finding excellent agreement between our predictions and those substitutional dopants that have been experimentally examined to date. The results of this large-scale dopant study allow us to better understand the doping trends in this important transparent conductive oxide material. [ABSTRACT FROM AUTHOR]

We report the ab initio discovery of a novel putative ground state for quasi two-dimensional TiO2 through a structural search using the minima hopping method with an artificial neural network potential. The structure is based on a honeycomb lattice and is energetically lower than the experimentally reported lepidocrocite sheet by 7 meV/atom and merely 13 meV/atom higher in energy than the rutile bulk structure. According to our calculations, the hexagonal sheet is stable against mechanical stress, chemically inert, and can be deposited on various substrates without disrupting the structure. Its properties differ significantly from all known TiO2 bulk phases with a large gap of 5.05 eV that can be tuned through strain and defect engineering. [ABSTRACT FROM AUTHOR]