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 Manuscript Published in Materials Today Electronics
Our manuscript describes a combination of quantum and semi-classical computational approaches to investigate the electronic and thermoelectric behavior of Germanium-based (Ge2AB (A/B=S, Se, Te)) Janus monolayers. Due to the broken inversion symmetry (compared to the trivial transition metal dichalcogenides), the investigated monolayers comprise unique E-k dispersion and phonon transport characteristics. These characteristics significantly enhance the thermoelectric performance by promoting multi-valleys and staggered band effects in the E-k dispersion and coupling acoustic and optical phonons in the phonon spectra. Our findings demonstrate the potential of Ge2AB (A/B=S, Se, Te) monolayers in highly efficient energy harvesting technologies. They emphasize their potential in next-generation thermoelectric devices, which significantly affect energy conversion technologies.
Congratulations, Shivani Saini and Anup Shrivastava!
We acknowledge the great collaboration with Prof. Sanjai Singh, IIIT Allahabad, India.
Read the full story here:
Saini, S., Shrivastava, A., Singh, S., & Adam, J. (2025). Harnessing thermoelectric efficiency in Germanium-Based Janus monolayers: A theoretical perspective. Materials Today Electronics, 12, 100154. https://doi.org/10.1016/j.mtelec.2025.100154