A hybrid functional study of the electronic and optical properties of tetragonal PbO-type phase of ZnO under pressure

• HSE was used to study the electronic and optical properties of new B10 ZnO phase.
• Band gap is ranging from 6.08 to 7.06 eV under high pressure from 236 to 316 GPa.
• The optical constants undergo a blue shift with the increasing pressure.

To extend our knowledge on the tetragonal PbO-type (B10) phase of ZnO under high pressure, we used the hybrid functional theory to calculate its electronic and optical properties. Our calculations indicate that the B10 phase is a transparent insulator and has an indirect band gap ranging from 6.08 to 7.06 eV with pressure increasing from 236 to 316 GPa. The B10 phase under 236 GPa has excellent dielectric properties except metallic behaviors at around 25 and 37 eV photon excitation. We found a blue shift in optical properties of the B10 phase with the increase of pressure.