Electronic structures and effective masses of photogenerated carriers of CaZrTi2O7 photocatalyst: First-principles calculations

► For the first time, the energy band structure of CaZrTi2O7 crystal is elucidated on the basis of DFT-GGA calculation. ► For CaZrTi2O7 crystal, the characters of valence and conduction bands, and the band-gap energy are theoretically determined. ► Photocatalytic ability of CaZrTi2O7 is explained on the basis of the potentials of the conduction. ► The valence bands and effective masses of electrons and holes.