Deobrat Singh

Welcome to My Profile

I am Deobrat Singh, a Postdoctoral Researcher at the Department of Materials Science and Engineering, KTH Royal Institute of Technology, Stockholm. My research focuses on the simulation and modeling of organic and functional materials with applications in energy, sensing, and sustainability.

Previously, I worked at Uppsala University, leading theoretical investigations into the structural, electronic, optical, and magnetic properties of emerging materials. My expertise includes first-principles simulations, machine learning approaches, and electronic transport calculations to design materials for energy storage, production, catalysis, and sensing.

I have authored over 125 peer-reviewed publications in high-impact journals, and was recognized among the Top 2% of scientists globally by Stanford University/Elsevier in 2023 and 2024. I am proficient with major simulation tools including VASP, Quantum ESPRESSO, and SIESTA, and have collaborated extensively across academia and industry.

In addition to research, I have taught and supervised students in India and Sweden, and I am committed to fostering a collaborative, inclusive academic environment.

Feel free to contact me for collaborations, questions, or research inquiries.

Email: deobratqmatx@gmail.com 

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My Research Areas

1. Advanced Materials for Energy Applications
   Investigating 2D/3D materials for batteries, fuel cells, and sustainable energy solutions.
   
   

2. Organic and Functional Materials
   Modeling electronic, optical, and magnetic properties for innovative device applications.
   
   

3. Sustainability-Focused Materials Design
   Developing eco-friendly, recyclable, and energy-efficient materials.

Selected Publications

1. RP Jadav, D Singh*, R Ahuja, Y Sonvane. “Harnessing MBene termination for superior anode interfaces in Li/Ca-ion batteries.” Journal of Energy Storage 101 (2024): 113995 (https://doi.org/10.1016/j.est.2024.113995).

2. H Mahida, A Patel, D Singh*, Y Sonvane, P Thakor. “Exploring the Potential of Substituted and Defected Magnesium Dichloride Monolayers for Optoelectronic Applications.” ACS Applied Electronic Materials 6.1 (2024): 163-173 (https://doi.org/10.1021/acsaelm.3c00930).

3. D Singh*, V Shukla, N Khossossi, P Hyldgaard, and R Ahuja. “Stability of and conduction in single-walled Si2BN nanotubes.” Physical Review Materials 6.11 (2022): 116001 (https://doi.org/10.1103/PhysRevMaterials.6.116001).

4. D Singh*, N Khossossi, W Luo, A Ainane, and R Ahuja. “2D Janus and non-Janus diamanes with an in-plane negative Poisson's ratio for energy applications.” Materials Today Advances 14 (2022): 100225 (https://doi.org/10.1016/j.mtadv.2022.100225).

5. D Singh*, and R Ahuja. "Two-dimensional perovskite/HfS2 van der Waals heterostructure as an absorber material for photovoltaic applications." ACS Applied Energy Materials 5.2 (2022): 2300-2307 (https://doi.org/10.1021/acsaem.1c03796).

6. PK Panda, D Singh, MH Köhler, DD Vargas, ZL Wang, R Ahuja. "Contact electrification through interfacial charge transfer: a mechanistic viewpoint on solid–liquid interfaces." Nanoscale Advances 4.3 (2022): 884-893 (https://doi.org/10.1039/d1na00467k).

7. D Singh* and R Ahuja. “Theoretical Prediction of a Bi-Doped b-Antimonene Monolayer as a Highly Efficient Photocatalyst for Oxygen Reduction and Overall Water Splitting.” ACS Applied Materials & Interfaces 13.47 (2021): 56254-56264 (https://doi.org/10.1021/acsami.1c18191).

8. D Singh*, PK Panda, YK Mishra, R Ahuja. “Van der Waals induced molecular recognition of canonical DNA nucleobases on a 2D GaS monolayer.” Physical Chemistry Chemical Physics 22.12 (2020): 6706-6715 (https://doi.org/10.1039/C9CP06418D).

9. D Singh*, PK Panda, N Khossossi, YK Mishra, A Ainane, R Ahuja. “Impact of edge structures on interfacial interactions and efficient visible-light photocatalytic activity of metal–semiconductor hybrid 2D materials.” Catalysis Science & Technology 10.10 (2020): 3279-3289 (https://doi.org/10.1039/D0CY00420K).

10. D Singh*, V Shukla, R Ahuja. “Optical excitations and thermoelectric properties of two-dimensional holey graphene.” Physical Review B 102.7 (2020): 075444 (https://doi.org/10.1103/PhysRevB.102.075444). 

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