Research Projects

This project aims to address the issue of poor light absorption in photocatalytic water splitting using visible light. The researchers propose studying multi-layer lateral heterostructures and strain engineering their electronic and optical properties using advanced density functional theory. The materials of interest include sandwiched lateral multilayer heterostructures of black phosphorus, transition metal dichalcogenides (TMDCs), and perovskite monolayers. The researchers will also study the recently investigated 2D heterostructures of formula AX2/BSi2N4, which have shown improved carrier mobility and superior optical absorption. Advanced theoretical models will be applied, including hybrid functionals for electronic band structure computation, density functional perturbation theory for dynamical stability, Boltzmann transport formalism for transport properties, and Bethe-Salpeter equations and time-dependent density functional theory (TDDFT) for optical response. The project aims to develop new superior photocatalytic materials for visible light photocatalytic water splitting.