Figure S1-S5，Table S1

There are five Figures and one Table in Supplementary Material. Figure S1 illustrates the XRD patterns of the optimized lattices of the pristine FAPbI3, FAPbI3 doped MDA, and FAPbI3 doped THTZ-H. Figure S2 illustrates the charge densities of the HOMO and LUMO of the pristine FAPbI3, FAPbI3 doped MDA, and FAPbI3 doped THTZ-H. Figure S3 illustrates the charge densities of the HOMO of the FA+, THTZ-H+, MDA2+, MA+, Cs+, and Rb+. Figure S4 illustrates the HOMO levels of the FA+, THTZ-H+, MDA2+, MA+, Cs+, and Rb+. Figure S5 illustrates the DOS of the FAPbI3 doped THTZ-H structure with an iodine interstitial defect. Table S1 illustrates the relaxed lattice parameters and volumes of the pristine FAPbI3, FAPbI3 doped MDA and FAPbI3 doped THTZ-H.