Catalysis

Our primary goal is to take one step forward towards alternative energy to cope with the global energy demand and combat environmental issues. To achieve that, we employ computational heterogeneous catalysis based on first-principles methods in the areas of nanomaterial science.

Stability and electronic structure of nanomaterials of contemporary interest

The great discovery of graphene, in 2004, initiated the era of novel 2D nanomaterials. Graphene, being the tip of the iceberg of 2D nanomaterials, attracts extreme attention due to the outstanding properties, which establish it as a promising material in digital electronics, infrared nanophotonics, and pseudo spintronics. Subsequently, the invention of different analogues of graphene, such as TMDs, BN, h-AlN, silicene, phosphorene, and so forth, not only explores the rest of the iceberg but their novel electronic and catalytic properties enrich the wealth of 2D nanomaterials. Despite these exceptionally good properties, they have limitations such as graphene is gapless, pristine phosphorene is unstable in the open air, etc. Therefore, further modifications like morphological change or composite formation may offer materials with superior properties. Thus, we are interested to study new allotropes of carbon, phosphorus like penta-graphene (a new wide gap semiconductor carbon allotrope solely composed of pentagons) or β0-PC (a stoichiometric metallic phosphorus carbide) and so on, using first-principles calculations.

Photovoltaic applications

The use of fossil resources for the generation of transportation fuels and chemicals is accompanied by increasingly adverse environmental consequences. Consequently, renewable green energy sources like solar energy have drawn much attention recently. We focus on designing hybrid solar cells based on semiconductor nanoparticles, graphene, carbon nanotube, fullerene, and porphyrin. We are interested to understand photogenerated charge separation, electron-hole recombination, and finally, photoconversion efficiency, which may provide valuable guidelines to the experimentalists in material designing for the solar cells.