Sameer Gupta

About

My research work is related to applying atomistic simulations to understand the point defect properties in semiconductors utilizing primarily Density Functional Theory calculations. The two major areas of interest are the role played by the defects in photovoltaic materials and the use of defects in quantum applications. A part of the research activity is carried out in close collaboration with experimental groups.

In my previous position at the Institute of Nanoscience and Technology, I gained experience in using multi-reference methods to calculate spin multiplet levels of molecular magnets.

Employment

• Commissariat à l’énergie atomique et aux énergies alternatives Direction CEA Tech Doctoral researcher
  2018 - Present
• Institute of Nano Science and Technology Research Scholar
  2017 - 2018

Education

• University of Delhi Master of Science
  2014 - 2016
• University of Delhi Bachelor of Science
  2011 - 2014

Projects & Funding

Projects & funding information is unavailable.

Publications (6)

• Contrasting character of Cr and Mn solitary dopants in CdTe
  Materials Today Quantum 2025 DOI: 10.1016/j.mtquan.2025.100032
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• Exchange Interactions Induce Multiple Magnetic Relaxation Channels in Single Molecule Magnets
  2024 DOI: 10.26434/chemrxiv-2024-pz3f8
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• Theoretical characterization of point defects in semiconductors : from photovoltaics to quantum engineering applications
  2023 DOI: 10.70675/46f7085cz8e42z41a6z95d3zb92011ec8a12
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• Passivation mechanism in CdTe solar cells: The hybrid role of Se
  Applied Physics Letters 2021 DOI: 10.1063/5.0058290
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• Hole- Cr+ nanomagnet in a semiconductor quantum dot
  Physical Review B 2021 DOI: 10.1103/PhysRevB.104.L041301
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• First-Principles Investigations of Magnetic Anisotropy and Spin-Crossover Behavior of Fe(III)–TBP Complexes
  The Journal of Physical Chemistry A 2021 DOI: 10.1021/acs.jpca.1c00022
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