Nikhil Singh

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.