Polar distortions and electron states in Sc-doped ZnSnO3 from first principles*

Abstract: The ternary oxide ZnSnO3 with LiNbO3-type structure has a large spontaneous polarization and a large bandgap, and through its similarity with BaSnO3 is expected to have high mobility when the electron is doped. Using first-principles methods, we investigate the crystal structure and electron states in ZnSnO3 and Sc-doped ZnSnO3 to explore the effects of Sc doping, with a focus on the change in polar distortion and the predicted conductivity of the doped polar system.