QUNOMES: QUantum NanOstructured Materials for Energy Scavenging and Storage: Applica-tion of Two-Dimensional Materials in Next-Generation Batteries, Biosensing, and Healthcare

SNIC 2021/1-42


SNIC Large Compute

Principal Investigator:

Rajeev Ahuja


Uppsala universitet

Start Date:


End Date:


Primary Classification:

10304: Condensed Matter Physics

Secondary Classification:

10403: Materials Chemistry



The research activity of our Condensed Matter Theory Group in Uppsala University is mainly focused on a wide range of computational materials science projects. Our group's specialization in materials modelling extends not only to nanomaterials, superconductors, two-dimensional materials, and biomaterials, but also to modern applications such as catalysis, biophysics, bioinformatics, biosensing, next-generation batteries, and DNA/Protein sequencing research. The electronic structure simulations used in our projects are focused on density functional theory. In this proposal, we have mainly focussed on three major project areas 1) 2D materials for next-generation battery materials and energy storage, divided into total 3 sub-areas (water-splitting, hydrogen storage and flexible thermoelectric devices) which belong to our core research activities. (2) Sensors and Nanogenerators (3) Biophysics and biomedical applications of nanomaterials 2D materials for Next-Generation Battery Materials and energy storage: The transformative advancement of next-generation battery technologies has opened the way for fundamental energy storage science. The convergence of expertise, methods, and ideas provides enormous potential for energy storage in the next decade through an effective technological strategy that must be solved through computational approaches such as testing different electrode materials (cathode and anode materials) and electrolytes. 1.a Water-splitting: We plan to conduct cutting-edge theoretical high-throughput research to predict the enhanced water splitting behaviour of recently synthesized two-dimensional (2D) transition metal dichalcogenides materials based on the band edge alignment principle. Following the high throughput analysis, the hydrogen and oxygen evolution reaction (OER) will be considered. 1b. Hydrogen-Storage: Hydrogen being the most common substance/green fuel in the world, emits safe, contaminant-free emissions and is energy-efficient. There is a highly feasible possibility in current energy research to substitute fossil fuels with hydrogen-based energy systems; nevertheless, storing hydrogen under suitable conditions is a difficult problem for which we plan to investigate hydrogen adsorption stability, geometry, electronic structure, and process on different 2D materials using density functional theory (DFT) calculations. 1c. Flexible Thermoelectric Devices Thermoelectric materials have the ability to directly transform heat into energy while subjected to a temperature gradient. We will try to explore the architecture of next-generation thermoelectric materials using statistical methods such as density functional theory at different stages, electrical transport simulations, and phonon calculations. 2. 2D materials for Sensors and Nanogenerators: Recently synthesized silicene and germanene with improved surface sensitivity also paved the way for mass development of high surface area 2D materials appropriate for sensor applications. We investigate the sensing sensitivity of novel 2D materials to various biomolecules/toxic gases/pollutants etc. Moreover, we have also recently seen a methodological change in the area of nanotechnology, where we are indulged in investigating the properties of 2D materials in contact electrification (triboelectricity). 3. Biophysics and biomedical application of nanomaterials The opportunity to study compounds at the molecular level using computational approaches has accelerated the quest for products with exceptional properties for use in medicine. The use of these innovative materials has given rise to a modern science area known as nanobiotechnology, which is essential in disease detection, drug design and distribution, and implant design.