The substitution modulation on Ca site of CaTiO3 for transparent conductive oxides from first principles study

Abstract This work targets abundant and eco-friendly CaTiO3 as the host to perform the electronic modulation by inequivalent substitution, to address the current material limitation of transparent conductive oxides (TCOs). Through the effective assistance from universal structure predictor USPEX, a series of investigations around Ca1-xAxTiO3 (A=Na, Ag and Al) (0≤x≤1) is carried out, including phase transitions, the critical concentration of defect compensation, optimal recipes concluded from electronic structure and the ability of carrier transport. This approach attempts to boom the diversity of alternative perovskite-based TCOs, and opens a brand-new perspective to engineer the innovative material design for the sustainable TCOs demand.