In response to this knowledge gap, our study aims to provide a more comprehensive insight into the effects of p-block doping, which has demonstrated greater versatility in observed effects compared to their d-block counterparts. These p-block dopants may exhibit more pronounced trends in molecule-sheet interactions depending on their valence configuration, potentially enabling more robust strategies for sheet functionalization. To achieve this objective, we have considered 22 p-block dopants, spanning from boron to bismuth (excluding noble gases), and have analyzed their impact on molecular adsorption using oxygen molecule (O 2 ) as the reference species.