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Supplementary Material (clean)

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posted on 2024-06-27, 11:53 authored by Shanshan Wang, Menglin Huang, Yu-Ning Wu, Shiyou Chen
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.

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