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
The study presents a comprehensive strategy to enhance SnS thermoelectric performance by combining Se alloying, band engineering, Na and Ag co-doping, and nanostructuring. By integrating these complementary approaches, the work demonstrates how the electronic and structural properties of SnS can be systematically tailored to improve its thermoelectric properties. The findings highlight the potential of engineered SnS-based materials for efficient and sustainable thermoelectric energy conversion.
The work brings together experimental and computational expertise to deepen understanding of the mechanisms governing thermoelectric performance and to guide the development of high-performance thermoelectric materials.
Congratulations to P. Ganesan, A. Shrivastava, and all coauthors on this excellent publication and the successful collaboration!
Read the full story here:
Ganesan, P., Gantepogu, C. S., Duraisamy, S., Venkatesan, B., Fakhri, M. Y., Wollele, M. B., Assaye, M., Shrivastava, A., Wu, P., Ou, M.-N., Weng, T.-H., Lin, K.-H., Chi, C.-C., Lu, M.-Y., Chen, K.-H., Adam, J., & Wu, M.-K. (2026). Enhanced Thermoelectric Performance in Se Alloyed SnS Through Band Engineering, Na and Ag Co-Doping, and Nanostructuring. Small, e75104.
DOI: 10.1002/smll.75104