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The present study is a theoretical investigation into the structural evolution, electronic properties, and photoelectron spectra of phosphorus-doped boron clusters PB_n^0/− (n = 3–17). The results of this study revealed that the lowest energy structures of PB_n⁻ (n = 3–17) clusters, except for PB₁₇⁻, exhibit planar or quasi-planar structures. The lowest energy structures of PB_n (n = 3–17), with the exceptions of PB₇, PB₉, and PB₁₅, are planar or quasi-planar. The ground state of PB₇ has an umbrella-shaped structure, with C_6V symmetry. Interestingly, the neutral cluster PB₁₅ has a half-sandwich-like structure, in which the P atom is attached to three B atoms at one end of the sandwich, exhibiting excellent relative and chemical stability due to its higher second-order energy difference and larger HOMO–LUMO energy gap of 4.31 eV. Subsequently, adaptive natural density partitioning (AdNDP) and electron localization function (ELF) analyses demonstrate the bonding characteristics of PB₇ and PB₁₅, providing support for the validity of their stability. The calculated photoelectron spectra show distinct characteristic peaks of PB_n⁻ (n = 3–17) clusters, thus providing theoretical evidence for the future identification of doped boron clusters. In summary, our work has significant implications for understanding the structural evolution of doped boron clusters PB_n^0/− (n = 3–17), motivating further experiments regarding doped boron clusters.