A functional materials database: Currently, hosting more than 23000 MXene structures with their eletronic properties. The database is developed at ThSim, MRC, IISc.
Our group is also working on developing data-driven machine-learning approaches for the electronic, structural, topological, and thermoelectric properties of materials.
ThSim group applies ML and image processing to establish processing-structure-property linkages and optimize aerospace alloys, specifically Ni- and Ti-based superalloys.
Our group works on enhancing the thermoelectric efficiency of materials by DFT and ML approaches. We also work on heat management and optimizing it for desired applications.
Our group is developing state-of-the-art catalysts for renewable energy production, including CO oxidation, CO2 and N2 reduction, and 2D photocatalysts.
Our work focuses on utilizing engineering parameters like stress, strain, heterostructure, and defect incorporation to tailor the exotic properties of 2D materials.
ThSim group studies topological quantum materials and their novel effects, including dissipation-less transport and valleytronics, utilizing their unique electronic properties.
ThSim group tailors properties of quantum materials with chemical and electronic doping for improved thermodynamic, electronic, and optical properties.