Two-Dimensional Oxyhalides for Power Electronics

Oxyhalides form a family of two-dimensional materials with a large bandgap, which makes them interesting for power electronics applications. However, significant research into oxyhalides for use in electronic devices is lacking. Using first principles calculations, we investigate the feasibility of oxyhalides for power transistors. First, we show the crystal structures and the monolayer and bulk band structures of four oxyhalide materials: BiOCl, InOCl, GaOCl and AlOCl. We then evaluate the mobility, stability regions, defect formation energies, and phonon dispersion of BiOCl. Our results indicate that oxyhalides are a promising <tex-math notation="LaTeX">n</tex-math>-type power electronics material, with bulk BiOCl exhibiting a mobility of 101 cm<tex-math notation="LaTeX">²</tex-math>/(Vs) at room temperature. Furthermore, from the thermodynamic stability analysis of the oxyhalides, we show that oxyhalides can be grown at low temperatures (<tex-math notation="LaTeX"><\!400\,^∘</tex-math>C), making them a promising material for back-end-of-line compatible growth. Our findings suggest that oxyhalides are a promising candidate for channel materials in future power electronic devices.