Arunima Singh

Arunima Singh is an Assistant Professor in the Department of Physics at Arizona State University (ASU), with graduate faculty status in the Materials Science and Engineering Department. Her work focuses on computational materials discovery, leveraging first-principics simulations and data science to accelerate the design of materials for energy applications. She leads research at the Computational Materials Design Lab and co-leads a thrust at ULTRA, a DOE-Energy Frontier Research Center, and has received the 2023 Department of Energy Early Career Research Program Award.

• Ph.D., Cornell University (2014)
• B.Tech., Indian Institute of Technology Kharagpur (2009)

Her research bridges materials science, surface science, and renewable energy, with a strong emphasis on 2D materials, nanostructures, and machine learning for materials design. She also explores electronic properties at material interfaces and phonon behavior at grain boundaries.

The 2025–2023 articles highlight her expertise in heterostructures, wide bandgap materials, and data-driven discovery, with recurring themes in solar energy conversion, nanoengineering, and first-principles simulations. These works often involve machine learning and high-throughput workflows for materials optimization.

Scientific Awards

• 2023 Department of Energy (DOE) Early Career Research Program Award

She teaches courses such as Quantum Theory of Solids I, University Physics I: Mechanics, and research/dissertation sections (PHY 792, MSE 792, etc.). Her service includes expertise in computational modeling, solar materials, and nanoscience.