Our research aims to address the question: How can novel nanomaterials replace conventional compounds in future energy-efficient devices? Silicon, a bulk material, suffers from stability and performance issues when the system's thickness approaches critical sizes of a few Å. Possible long-term solutions to this problem involve replacing silicon with low-dimensional materials that perform better at smaller scales. Fortunately, nature offers a very rich choice of layered materials, most of which can be thinned to a few or single layers using exfoliation techniques. Due to their unique physical and chemical properties, two-dimensional (2D) materials have already shown great potential for nanoelectronics, catalysis, and energy storage applications. Most of our past research has focused on studying the properties of 2D materials using multi-scale simulations.