Dr. Shivani Saini is a dedicated researcher passionate about exploring and modeling advanced energy materials at the nanoscale. With a doctorate from the Indian Institute of Information Technology-Allahabad (IIIT-A), India, Dr. Saini brings a solid academic foundation to the Computational Materials Physics (CMP) group at the University of Kassel, which she joined in July 2024. Specializing in the computational design of two-dimensional (2D) materials, she focuses on uncovering the electronic and transport properties that are crucial for next-generation thermoelectric and photovoltaic applications. Dr. Saini has demonstrated a keen understanding of first-principles quantum mechanical modeling, with a strong focus on density functional theory (DFT) to predict material efficiencies. Driven by a commitment to expanding the frontiers of materials discovery, her current research focuses on integrating multi-scale approaches, including Molecular Dynamics (MD) simulations and Machine Learning (ML) frameworks, to accelerate the design of novel material systems. Beyond her academic pursuits, she is an avid traveler and a passionate reader of novels.

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

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

Anup Shrivastava, S. S., Shivani Saini. (2023). Nanomaterials and Their Applications in Energy Harvesting. Nanoelectronics Devices: Design, Materials, and Applications (Part I), 346–376. https://doi.org/10.2174/9789815136623123010016

Saini, S., Shrivastava, A., Dixit, A., & Singh, S. (2022). Ultra-low lattice thermal conductivity and high figure of merit for Janus MoSeTe monolayer: A peerless material for high temperature regime thermoelectric devices. Journal of Materials Science, 57, 7012–7022. https://doi.org/10.1007/s10853-022-07065-3

Saini, S., Shrivastava, A., & Singh, S. (2022). A giant thermoelectric figure of merit and ultra-low lattice thermal conductivity using Janus Ge_2SeTe monolayer: A first principle investigation. The European Physical Journal Plus, 137, 876. https://doi.org/10.1140/epjp/s13360-022-02996-x

Saini, S., Shrivastava, A., & Singh, S. (2022). An optimum thermoelectric figure of merit using Ge2Se2 monolayer: An ab-initio approach. Physica E: Low-Dimensional Systems and Nanostructures, 138, 115060. https://doi.org/10.1016/j.physe.2021.115060

Shrivastava, A., Saini, S., Kumar, P., & Singh, S. (2022). A potential absorber for PHz electronics using Sn/h-BN Van der Waals structure: A hybrid DFT and macroscopic investigations. Physica E: Low-Dimensional Systems and Nanostructures, 144, 115423. https://doi.org/10.1016/j.physe.2022.115423

Shrivastava, A., Saini, S., & Singh, S. (2022). Ab-Initio investigations of electronic and optical properties of Sn-hBN hetero-structure. Physica B: Condensed Matter, 624, 413390. https://doi.org/10.1016/j.physb.2021.413390

Romanenko, A. I., Yakovleva, G. E., Fedorov, V. E., Artemkina, S. B., Yu. Ledneva, A., Zhdanov, K. R., Kuchumov, B. M., Kuznetsov, V. A., Wang, H., Singh, S., Saini, S., Han, M.-K., & Kim, S.-J. (2020). Improved thermoelectric properties of layered Ti_1−xNb_xS_2−ySe_y solid solutions. Journal of the American Ceramic Society, 103(11), 6289–6297. https://doi.org/10.1111/jace.17342