Computational Synthesis

Compuatational synthesis involves identification and understanding of atomic-scale mechanisms responsible for top-down and bottom-up techniques for the synthesis of novel layered and two-dimensional materials and functional lateral and vertical heterostructures. Mechanisms and reaction pathways identified using computational methods will serve as useful input for refining existing experimental synthesis methods like chemical vapor deposition and liquid phase exfoliation for large-scale synthesis of interesting layered and low-dimensional materials.