Our research aims to address the question, How novel nanomaterials can replace conventional compounds in future energy-efficient devices? Silicon, being a 3D material, suffers stability and performance issues if the thickness of the system approaches critical sizes of a few Å. Possible long-term solutions to this problem involve replacing silicon with low-dimensional materials that would perform better at smaller scales. Fortunately, nature offers a very rich choice of layered materials, and most of them can be thinned to a few or single layers using exfoliation techniques. Apart from fundamental phenomena in such scales, two-dimensional (2D) materials have already shown great potential for nanoelectronic, catalysis and energy storage applications due to their outstanding. Most of our past research has been focused on studying the electronic, magnetic, optical, and catalytic properties of 2D materials using multi-scale simulations.