Supplementary Material (clean)

the calculation details of band alignment, the formation energies of defects in II-IV-V2 calculated with PBE functional, the formation energies of defects in ZnSnAs2 and ZnSiAs2 calculated with HSE functional, the convergence test of k-point grid, and two-dimensional phase stability diagrams of ZnGeAs2, ZnSnP2, ZnSiAs2 and ZnSnAs2.