Hydrogen doping of crystalline/amorphous In₂O₃interface: the structure and electronic properties.

Hydrogen doped In₂O₃ has grabbed attention of scientific community due to its high carrier mobility, high carrier concentration, and transparency in near-IR region, with values exceeding those in commercial ITO. While H-doped crystalline In₂O₃ has been studied, the results may not be applicable to amorphous In-based oxides, employed in state-of-the-art display technologies. The lack of periodicity, the strong local and medium-range distortions in the Metal-Oxygen (M-O) polyhedra, and the increased number of degrees of freedom in amorphous materials are likely to affect the formation of M-OH and M-H bonds as well as their thermal stability. Hence, the resulting properties of hydrogenated amorphous oxide semiconductors may differ from those in the crystalline counterpart.
In this work, amorphous/crystalline In₂O₃ Interface with >100 initial locations of H radical is investigated using ab-initio molecular dynamics and density functional calculations. The relaxed structures and their electronic properties are analyzed based on the calculated total energy, interatomic distances, effective coordination numbers, local distortions, and charge density distribution before and after H-doping. In addition, the effect of H on the interface morphology and crystallization are investigated.