Two-dimensional (2D) materials exhibit unique physical and chemical properties that make them promising candidates for electronic, optoelectronic, and energy-related applications. However, the limited tunability of pristine 2D materials restricts their broader practical use. This work presents a series of computational studies focused on tailoring the structural, electronic, optical, magnetic, and catalytic properties of 2D materials through functionalization and engineering strategies, including defect engineering, doping, heterostructure formation, molecular modification, and strain or pressure. The results demonstrate that these approaches effectively modulate key material properties such as band structure, charge transfer, excitonic behavior, magnetic ordering, and catalytic performance. Overall, this study provides theoretical insight and design guidelines for the rational tuning of 2D materials toward advanced device and energy applications.
