Emissive Nature and Molecular Behavior of Zero-Dimensional Organic-Inorganic Metal Halides Bmpip2MX4

Zero-dimensional (0D) organic-inorganic metal halides, with their high stability and broadband emission features, have aroused great interest in optoelectronic applications. Metal halides of the type Bmpip(2)MX(4) (M = Pb, Sn, or Ge; X = I or Br) have 0D disphenoidal coordinated structures that offer an excellent opportunity to investigate their emissive nature and molecular behavior. Herein, the Excitation Emission photophysical properties and carrier transport behavior of 0D Bmpip(2)MX(4) metal halides are studied by using density functional theory. Our results indicate that Bmpip(2)MX(4) metal halides present broadband emission widths and significant Stokes shifts. In particular, Bmpip(2)SnBr(4) possesses the largest Stokes shift (1.981 eV) and the shortest exciton self-trapping time, demonstrating the best photoluminescence emission ability. Bmpip(2)GeI(4) exhibits the lowest electron-hole creation energy and the best photoresponse capacity. Moreover, Bmpip(2)PbI(4) demonstrates superior transport capabilities with high carrier mobilities of 4.56 X 10(-3) and 2.51 X 10(-7) cm(2) V-1 s(-1) for hole and electron carriers, respectively, which makes it comparable even with typical hole transport materials (e.g., RR P3HT, similar to 10(-4) cm(2) V(-1)s(-1)). These findings highlight exciting opportunities for the future development and application of such kinds of 0D metal halides in optoelectronics.