Work at ThSim

aNANt ⇾

A functional materials database: Currently, hosting more than 23000 MXene structures with their eletronic properties. The database is developed at ThSim, MRC, IISc.

Machine Learning ⇾

Our group is also working on developing data-driven machine-learning approaches for the electronic, structural, topological, and thermoelectric properties of materials.

Structural Materials ⇾

ThSim group applies ML and image processing to establish processing-structure-property linkages and optimize aerospace alloys, specifically Ni- and Ti-based superalloys.

Thermal Transport ⇾

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.

Catalysis ⇾

Our group is developing state-of-the-art catalysts for renewable energy production, including CO oxidation, CO2 and N2 reduction, and 2D photocatalysts.

2D Materials ⇾

Our work focuses on utilizing engineering parameters like stress, strain, heterostructure, and defect incorporation to tailor the exotic properties of 2D materials.

Topological Properties ⇾

ThSim group studies topological quantum materials and their novel effects, including dissipation-less transport and valleytronics, utilizing their unique electronic properties.

Defects in Semiconductor ⇾

ThSim group tailors properties of quantum materials with chemical and electronic doping for improved thermodynamic, electronic, and optical properties.