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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 Bmpip2MX4 (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 photophysical properties and carrier transport behavior of 0D Bmpip2MX4 metal halides are studied by using density functional theory. Our results