Computational and experimental studies of the wide bandgap semiconductors NH4TiOF3 and (NH4)2TiOF4

Abstract

As the topotactic synthetic precursor of the ubiquitous functional semiconductor anatase TiO₂, ammonium fluoroxotitanates, such as NH₄TiOF₃ and (NH₄)₂TiOF₄, have received lots of research interest as synthetic precursors. However, few of the existing studies focus on their properties and possible applications on their own. To fill this gap, both NH₄TiOF₃ and (NH₄)₂TiOF₄ were studied in this work experimentally by material characterization and computationally via DFT calculations. Electronic structures of both materials from experimental and computational perspectives were mutually supportive. Based on these, immobilised NH₄TiOF₃ was preliminarily tested as a UV photocatalyst for dye degradation. Reasonable photocatalytic activities were observed.