Conventional polymers, endowed with specific functionalities, are extensively utilized for filtering and extracting a diverse set of chemicals, notably metals, from solutions. The main structure of a polymer is an integral part for designing an efficient separating system. However, its chemical functionality further contributes to the selectivity, fabrication process, and resulting product morphology. One example would be a membrane that can be employed to selectively remove a targeted metal ion or chemical from a solution, leaving behind the useful components of the solution. Such membranes or products are highly sought after for purifying polluted water contaminated with toxic and heavy metals. An efficient water-purifying membrane must fulfill several requirements, including a specific morphology attained by the material with a specific chemical functionality and facile fabrication for integration into a purifying module Therefore, the selection of an appropriate polymer and its functionalization become crucial and determining steps. This review highlights the attempts made in functionalizing various polymers (including natural ones) or copolymers with chemical groups decisive for membranes to act as water purifiers. Among these recently developed membrane systems, some of the materials incorporating other macromolecules, e.g., MOFs, COFs, and graphene, have displayed their competence for water treatment. Furthermore, it also summarizes the self-assembly and resulting morphology of the membrane materials as critical for driving the purification mechanism. This comprehensive overview aims to provide readers with a concise and conclusive understanding of these materials for water purification, as well as elucidating further perspectives and challenges.