Quasiparticle band structure and optical properties of rutile GeO2, an ultra-wide-band-gap semiconductor

Rutile GeO2 is a visible and near-ultraviolet-transparent oxide that has not been explored for semiconducting applications in electronic and optoelectronic devices. We investigate the electronic and optical properties of rutile GeO2 with first-principles calculations based on density functional theory and many-body perturbation theory. Our band-structure calculations indicate a dipole-forbidden direct bandgap at Gamma with an energy of 4.44 eV and effective masses equal to m*(e perpendicular to) = 0.43 m(0), m*(e parallel to) = 0.23 m(0), m*(h parallel to) = 1.28 m(0), and m*(h parallel to) = 1.74 m(0). In contrast to the self-trapped hole polarons by lattice distortions in other wide-bandgap oxides that reduce the hole mobility, holes in rutile GeO2 are delocalized due to their small effective mass. The first allowed optical transitions at Gamma occur at 5.04 eV ((E) over right arrow perpendicular to(c) over right arrow) and 6.65 eV ((E) over right arrow parallel to (c) over right arrow). We also evaluate the optical absorption coefficient and refractive index along both crystallographic directions. Our estimates for the exciton binding energies using the Bohr model are close to the reported experimental value. The ultrawide-bandgap and light carrier effective masses of rutile GeO2, coupled with its optical transparency in the visible and near UV, are promising for applications in UV-transparent conductors and solar-blind photodetectors. Published under license by AIP Publishing.