Metal dopants adjusted perovskite stannates: Conductivity and optical properties

Perovskite-type transparent conductive oxides have attracted continuous attentions due to their applications in optoelectronic devices, but the optimization of their transmittance and conductivity is under way. In this work, the energetics, electronic and optical properties of the perovskite stannates (ASnO3, A = Ca, Sr, Ba) with diverse dopants La, Sb and Nb are studied using density functional theory. The energetically preferred substitution positions are predicted as A site for La but Sn site for Sb and Nb. Therefore, the doped perovskite stannates are all identified as n-type semiconductors due to the extra electron from the dopants. The calculated absorption coefficient and reflectivity in La, Sb and Nb doped perovskite stannates decrease but their transmittance in the visible light range increases as a result of the adjusted band structures. In addition, the carrier concentration dependent electric conductivity of the doped perovskites is predicted. The uncovered mechanism of improved electronic and optical properties for doped perovskite stannates is expected to benefit the design of high performance perovskite transparent conductive materials.