I am a PhD researcher in the Department of Chemistry at IIT Delhi, working with Prof. Dibyajyoti Ghosh in computational materials chemistry.
My work centers on understanding charge-carrier behavior in soft semiconductors using a combination of first-principles methods, ab initio and machine-learning-accelerated molecular dynamics, and non-adiabatic molecular dynamics, and data-driven approaches. I am broadly interested in the influence of structure on charge carrier dynamics, defects, and excited-state phenomena, particularly in halide perovskites and chalcogenides.
My research interests span hot-carrier physics, nonadiabatic processes, and interpretable machine learning for materials discovery.
N. Singh†, M. Ubaid†, P. K. Nayak, J. He, D. Ghosh, C. Wolverton, K. Pal
Physical Review Applied, 2026
N. Singh, D. Ghosh
Chemistry of Materials, 37(17), 6697–6707, 2025
N. Singh†, K. Samanta†, S. K. Maharana, K. Pal, S. Tretiak, A. Talapatra, D. Ghosh
Journal of Materials Chemistry A, 13(13), 9192–9210, 2025
[Paper] † equal contribution