Nikhil Singh

I am a PhD researcher in the Department of Chemistry at IIT Delhi under the supervision of Prof. Dibyajyoti Ghosh, where my work focuses on computational design and atomistic understanding of next-generation optoelectronic and energy materials.

My research integrates first-principles electronic-structure methods, ab-initio and machine-learning-accelerated molecular dynamics, and data-driven modelling to uncover structure–property relationships governing charge-carrier dynamics, defects, and excited-state processes in soft semiconductors.

My primary research interests include halide perovskites, chalcogenides, and other soft semiconductor materials, with an emphasis on hot-carrier physics, non-adiabatic processes, and materials discovery using interpretable machine learning.