Two dimensional hexagonal GaOOH: A promising ultrawide bandgap semiconductor for smart optoelectronic applications

Abstract First-principles based density functional theory (DFT) calculations with the HSE functional are performed to predict a new two dimensional (2D) hexagonal GaOOH (h-GaOOH). Thermodynamical and dynamical stabilities are confirmed by calculating the formation energy and phonon dispersion curves respectively. Absence of imaginary phonon modes throughout the Brillouin zone depicts the dynamical stability of 2D h-GaOOH. The electronic band structure shows an indirect band gap of 4.4 eV. The dielectric constants and absorption coefficients show the optical transparency in the visible and near UV region, which makes this material a promising candidate for UV transparent conductors and solar-blind photo-detectors.