Computational Materials and Photonics
The Computational Materials and Photonics Section conducts theoretical investigations and the computational modeling of novel materials, their physical properties, and devices from the molecular level to the nanoscale.
Based on quantum and classical theory, we investigate materials and nanostructures’ photonic, plasmonic, electronic, and mechanical properties. The current applications include optoelectronic and optomechanical sensing, photovoltaics, thermoelectrics, and catalysis.
Latest News
New Paper Published in Small
Our paper “Enhanced Thermoelectric Performance in Se Alloyed SnS Through Band Engineering, Na and Ag Co-Doping, and…CMP Group Represented at OMN 2026
The Computational Materials and Photonics (CMP) group presented three scientific contributions at the 2026 International…New Paper Published in Computational Materials Today
Our paper “Machine learning-based modeling of double perovskites via multi-output prediction of bandgap and dielectric…