Unravelling the interplay of crystal structure and electronic band structure of tantalum oxide (Ta2O5)

The band structure and bandgap of Ta 2 O 5 are extremely controversial issues. Herein, the use of a hybrid functional reduces the error in bandgap estimation from 95% to 5% resulting in a bandgap of 3.7 eV. This is expected to help controlling the electronic and structural properties of the material. Ta 2 O 5 : the challenging puzzle of polymorphism and bandgap made simple with DFT.