ABSTRACT: 2D nanomaterial phosphorene is a chemistically stable, biocompatible, and biodegradable drug delivery platform. This study investigates the drug loading efficiency of phosphorene for the car-diovascular drug carvedilol using density-functional theory (DFT). In the gas phase, carvedilol prefers to interact with phosphorene via P-H bonding with an adsorption energy of 0.59 eV (0.45eV in water). The complex HOMO–LUMO energy gap has been calculated in gas and solvent media to assess phosphorene-carvedilol reactivity. As compared to free carvedilol and phos-phorene, the phosphorene-carvedilol complex has increased solubility. The NCI analysis visu-alises non-covalent interactions within complexes. The low Van der Waals interactions between carvedilol and phosphorene allow for easy drug offloading. The phosphorene-carvedilol com-plex is more soluble in water than previously thought. Phosphorene’s electron density changes significantly after complex formation, as revealed by charge decomposition plots and electron-localization function plots. PET (photo-induced electron transfer) analysis explains quenching.