Hydrogen Titanate H2TiO3 Nanowires Derived from K2TiO3 as Potential Materials for Solar Cell Applications: A Theoretical Study. Issue 29 (2nd August 2022) - Esteves, Martín
Abstract: One‐dimensional systems of titanium dioxide and titanates are interesting for the fundamental study of physical and chemical properties at the nanoscale. In this work we present the electronic structure, mechanical and optical properties of angstrom scale titanate derived nanowires (ASW) by means of density functional theory (DFT) and Density Functional based Tight Binding (DFTB). This one‐dimensional H2 TiO3 nanostructure is an interesting real material that could serve for understanding, at a fundamental level, the physical properties of TiO5 concatenated polyhedrons derived from hydrogen titanates. The proposed structural model demonstrates to be locally stable according to phonon analysis, and it can be inferred that the one‐dimension structure is essentially preserved. The mechanical properties put this nanowire as a flexible material, that could be used in flexible substrates maintaining its electronic properties. Also, the capacity of this system to be sensitized with a catechol dye was explored. For this porpoise, the adsorption of the catechol molecule was tested showing that the most stable interaction corresponds to a dissociative chelate configuration. Finally, it was possible to verify the capability of the sensitized system for injecting electrons from the catechol dye to the nanowire under visible light exposure. Thus, we present these extreme one‐dimensional nanostructured materials as candidates for solar cell applications. Abstract : In this work the electronic structure, mechanical and optical properties of angstrom scale titanate derived nanowires (ASW) H2 TiO3 are investigated by means of DFT and DFTB. Additionally, the interaction between this extremely low dimensional semiconductor structure and a catechol molecule acting as a dye is studied, showing the capability of sensation under visible light illumination.