I investigate 2D and 3D materials for next-generation energy technologies. My work involves first-principles simulations to predict structural, electronic, and optical properties of candidate materials for batteries, fuel cells, solar cells, and thermoelectrics. The goal is to identify materials with high stability, efficiency, and scalability for real-world energy production and storage.
2. Organic and Functional Materials
My research includes the simulation and modeling of organic semiconductors, polymers, and hybrid materials. These materials play a key role in flexible electronics, sensors, and organic photovoltaics (OPVs). By studying their charge transport, excitonic effects, and optical response, I aim to design sustainable and efficient materials for electronic and optoelectronic applications.
Sustainability is at the core of my research. I explore eco-friendly, recyclable, and non-toxic materials for applications in energy conversion, hydrogen production, and catalysis. By integrating computational modeling with experimental collaborations, I aim to contribute to the development of a circular materials economy aligned with the UN Sustainable Development Goals.
I perform first-principles transport calculations to understand how electrons and ions move through materials at the nanoscale. This research helps in optimizing catalysts for energy storage, water splitting, CO₂ reduction, and chemical sensing. My findings provide design rules for efficient, low-cost, and durable catalytic materials.
I study quantum transport phenomena to understand how electrons and spins move through materials at the nanoscale. Using first-principles and non-equilibrium Green’s function (NEGF) methods, I explore transport in 2D materials, nanostructures, and functional materials. This work supports the design of next-generation nanoelectronics, spintronics, and energy devices.