Nikhil Singh
Nikhil Singh
Nikhil Singh
PhD Researcher
Department of Chemistry
IIT Delhi, New Delhi, India
About Me

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.

Curriculum Vitae
Education
  • PhD in Chemistry
    IIT Delhi
    Computational Materials Chemistry
    2023 – Present
  • MSc in Chemistry
    IIT Jodhpur
    Organocatalysis
    2021 – 2023
  • BSc
    Indira Gandhi University, Haryana
    2018 – 2021
Honors & Awards
  • Kawazoe Best Poster Award, ICMG-IV
    2026
  • Young Researcher Award, E-MRS Fall
    2025
  • Silver Award, Abstract Writing, IIT Delhi
    2024
  • Best Poster Award, In-house Symposium, IIT Delhi
    2023
News
2026
Received the Kawazoe Best Poster Award at ICMG-IV 2026.
Feb
Paper on data-driven discovery of quaternary chalcogenide photovoltaics accepted in Phys. Rev. Applied.
Jan
2025
Won the Young Researcher Award at the E-MRS 2025 Fall Meeting, Warsaw.
Sep
Hot-carrier relaxation study published in Chemistry of Materials.
Aug
Selected Publications (view all )
Phys. Rev.
Applied
Data-driven Discovery of Novel High-performance Quaternary Chalcogenide Photovoltaics

N. Singh, M. Ubaid, P. K. Nayak, J. He, D. Ghosh, C. Wolverton, K. Pal

Physical Review Applied, 2026

J. Mater.
Chem. A
High-throughput and data-driven search for stable optoelectronic AMSe3 materials

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

All publications