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Lithium–sulphur (Li–S) batteries suffer from capacity loss due to the dissolution of lithium polysulfides (LiPSs). Although finding cathodes that can trap LiPSs strongly is a possible solution to suppress the “shuttle” effect, fast diffusion of lithium and LiPSs is also pivotal to prevent agglomeration. We report that monolayer blue phosphorene (BP), a recently synthesized two-dimensional material, possesses these characteristics as a cathode in Li–S batteries. Density functional theory calculations showed that while the adsorption energies (Eb) of various LiPSs over pristine BP are reasonably strong (from −0.86 eV to −2.45 eV), defect engineering of the lattice by introducing a single vacancy (SV) increased the binding strength significantly, with Eb in the range of −1.41 eV to −4.34 eV. Ab-initio molecular dynamics simulations carried out at 300 K showed that the single vacancies trap the Li atoms in the LiPSs compared to …