Research Experience

I am working in the field of structural, electronic, mechanical, optical (both linear and nonlinear) and transport properties of different nanostructured systems such as graphene, graphyne, twin-graphene, T-graphene, pentagraphene, pentagraphyne and their derivatives including nanotubes within the formalism of DFT. Apart from these, I am also interested in studying the chemical reactivity parameters and bonding nature of different systems. The main aim of my research is to design novel materials and to find their potential applications in the field of nanoelectronics, and optoelectronics mainly as UV light protectors/absorbers, solar cells and visible-light-driven photocatalysis. I am also actively engaged in designing energy storage devices such as nanoscale capacitors, anode materials for batteries and thermoelectric materials. Another major focus area of my research is to design gas sensors for the detection of different biologically and environmentally important gas molecules. At present My primary focus lies in the realm of computational material science, with a special emphasis on the design of electrocatalysts aimed at reducing carbon dioxide into carbon monoxide, methanol, methane, formaldehyde, formic acid, ethanol, ethylene, etc. by-products which are extensively used in the fuel and chemicals industry, fostering the development of a sustainable and carbon-neutral economy. In addition to these pursuits, I actively contribute to the design of materials for the sustainable development of petroleum industries At present, my primary focus is on the integration of data-driven methodologies, specifically artificial intelligence and machine learning (AI-ML), along with large language models (LLM), for screening and designing novel materials with potential applications. Currently, I prioritize developing materials library modules in our in-house developed software, the Molecular Property Diagnostic Suite (MPDS), contributing to an open-access repository encompassing diverse materials.

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