Joint experiment and theory to study the band structure of SrZrO3 in orthorhombic phase

Dense and flat SrZrO3 films in an orthorhombic (Pbnm) perovskite phase are fabricated on fused quartz substrates via the metal organic decomposition method. Optical measurements show that the average transmittance of the films is about 90% for light with a wavelength longer than 240 nm, and the absorption edge of the films shifts to longer wavelengths with an increase of annealing temperature and film thickness. Meanwhile, first-principles calculations are performed by using an accurate Vienna ab initio simulation package to explore the electronic band structure of orthorhombic SrZrO3. The observed shift of the absorption edge could be well explained by the size effect on the band structure.