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 Beilstein Journal of Nanotechnology
Our newest Paper, "Quantum-to-classical modeling of monolayer Ge2Se2 and its application in photovoltaic devices," just got published in the Beilstein Journal of Nanotechnology as a diamond-standard open-access publication as a part of the thematic issue "Smart nanomaterials in electronics and photonics.
Our recent research publication reports on monolayer Ge2Se2 (a group IV-VI dichalcogenide), its optoelectronic behavior, and its potential application in photovoltaics. The material fosters an astonishing device performance when employed as a hole transport layer. Our findings advocate monolayer Ge2Se2 for various optoelectronic devices, including next-generation solar cells. Furthermore, we present a hybrid quantum-to-macroscopic methodology, which applies to broader classes of 2D and 3D materials and structures, showing a path to the computational design of future photovoltaic materials.
Congratulations to Dr. Anup Shrivastava and Dr. Shivani Saini for their excellent work. We acknowledge the fruitful collaboration with Dr. Sanjai Singh, Computational Nano-Material Research Lab (CNMRL), Indian Institute of Information Technology, Allahabad, India.
Read the complete article here:
Shrivastava, A., Saini, S., Kumari, D., Singh, S., & Adam, J. (2024). Quantum-to-classical modeling of monolayer Ge2Se2 and its application in photovoltaic devices. Beilstein Journal of Nanotechnology, 15(1), 1153–1169. https://doi.org/10.3762/bjnano.15.94